1,3-Diphenylguanidine

Iupac Name：1,2-diphenylguanidine

Molecular Weight：211.26242

Modify Date.: 2022-11-05 05:05

Introduction: Diphenylguanidine is a rubber sensitizer which caninduce immediate-type reactions and delayed-type contact allergy. It was formerly contained in "carbamix".Occupational exposure concerns finished rubberitems and the rubber manufacturing industry. Themost frequent occupational categories are metal industry,homemakers, health services and laboratories,and building industries. View more+

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1. Names and Identifiers

1.1 Name: 1,3-Diphenylguanidine
1.2 Synonyms: (E)-1,2-diphenylguanidine 1,3-diphenyl-guanidine 1,3-Diphenylguanidine N,N'-Diphenylguanidine sym-Diphenylguanidine Melaniline DPG 1N,3N-diphenylguanidine denaxdpg Diphenyl guanidin Diphenyl guanidine DiphenylGuanidine(Dpg) DPG Dynamine MFCD00001758 N,N'-diphenyl-guanidine N,N'-DIPHENYLGUANIDINE (SYM.), STANDARD TITRIM. SUBSTANCE noccelerd Rubber accelerator D (DPG) Rubber vulcanization accelerator DPG-80 sym-Diphenylguanidine usafb-19 VANAX DPG

1.3 CAS No.: 102-06-7

1.4 CID: 7594

1.5 EINECS(EC#): 203-002-1

1.6 Molecular Formula: C13H13N3 (isomer)

1.7 Inchi: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)

1.8 InChkey: OWRCNXZUPFZXOS-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N

1.10 Isomers Smiles: C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N

2. Properties

2.1 Density: 1.13

2.1 Melting point: 146-151℃

2.1 Boiling point: 338.5 °C at 760 mmHg

2.1 Refractive index: 1.6000 (estimate)

2.1 Flash Point: 158.5 °C

2.1 Precise Quality: 211.11100

2.1 PSA: 47.91000

2.1 logP: 3.39110

2.1 Solubility: Soluble in alcohol, chloroform, hot benzene, hot toluene, and dilute mineral acids

2.2 Appearance: White to cream-colored chalky powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: white or cream powder with a slight odour

2.5 Color/Form: Monoclinic needles (crystalized from alcohol and toluene)
White powder

2.6 Decomposition: When heated to decomposition it emits toxic fumes of /nitrogen oxides/.

2.7 Odor: Slight odor

2.8 PH: Aq soln is strongly alkaline

2.9 pKa: pK1:10.12 (25°C)

2.10 Water Solubility: slightly soluble

2.11 Spectral Properties: MAXIMUM ABSORPTION (ALCOHOL): 251 NM (LOG E= 4.4), 286 NM SHOULDER (LOG E= 1.1)
IR: 8143 (Sadtler Research Laboratories IR Grating Collection)
UV: 396 (Sadtler Research Laboratories Spectral Collection)
NMR: 97 (Sadtler Research Laboratories Spectral Collection)
MASS: 69986 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)

2.12 Stability: Stable. Combustible. Incompatible with strong oxidizing agents. Moisture sensitive.

2.13 StorageTemp: Sealed in dry,Store in freezer, under -20°C

3. Use and Manufacturing

3.1 General Description: White to cream-colored chalky powder. Bitter taste and slight odor.

3.2 Purification Methods: 1,3-Diphenylguanidine [102-06-7] M 211.3, m 148o, 10.12. Crystallise it from toluene, 1,3-Diphenylguanidine Preparation Products And Raw materials Raw materials

3.3 Usage: N,N'-Diphenylguanidine is a primary standard for acids; aeeelerator for the vulcanization of rubber for use with thiazoles and sulfenamides; complexing agentin the deteetion of metals and organie bases.

4. Safety and Handling

4.1 Symbol: GHS06, GHS08, GHS09

4.1 Hazard Codes: Xn

4.1 Signal Word: Danger

4.1 Risk Statements: R22;R36/37/38;R51/53;R62

4.1 Safety Statements: S26;S36/37/39;S61

4.1 Packing Group: III

4.1 Octanol/Water Partition Coefficient: log Kow = 2.89 /Estimated/

4.2 Fire Hazard: 1,3-Diphenylguanidine is combustible.

4.3 Other Preventative Measures: SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

4.4 Hazard Class: 9

4.4 Hazard Declaration: H301-H315-H319-H335-H361f-H411

4.4 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

4.5 RIDADR: UN 3077

4.5 Safety Profile: Poison by ingestion and intraperitoneal routes. Experimental teratogenic and reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx,.

4.6 Caution Statement: P261-P273-P281-P301 + P310-P305 + P351 + P338

4.6 WGK Germany: 2

4.6 RTECS: MF0875000

4.6 Protective Equipment and Clothing: 1,3-diphenylguanidine is irritating to the eye and non-irritating to the skin.

4.7 Report: Reported in EPA TSCA Inventory.

4.8 Skin, Eye, and Respiratory Irritations: 1,3-diphenylguanidine is irritating to the eye and non-irritating to the skin.

4.9 Safety: Poison by ingestion and intraperitoneal routes. Experimental teratogenic and reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NO_x.
Hazard Codes:?Xn,N
Risk Statements?:?
R22:Harmful if swallowed.;
R36/37/38:Irritating to eyes, respiratory system and skin.;
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.;
R62:Possible risk of impaired fertility.;
Safety Statements?:?
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.;
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.;
S61:Avoid release to the environment. Refer to special instructions / Safety data sheets.;
RIDADR: UN 3077 9/PG 3

4.10 Specification: ?1,3-Difenylguanid , with CAS number of 102-06-7, can be called 1,3-Diphenylguanidine ; Dwufenyloguanidyna ; Diphenylguanidine ; DPG accelerator ; Guanidine, N,N'-diphenyl- ; Guanidine, 1,3-diphenyl- ; N,N'-Diphenylguanidine ; s-Diphenylguanidine ; Vulkazit .?It is a white to cream-colored chalky powder. Bitter taste and slight odor.?1,3-Difenylguanid (CAS NO.102-06-7) behaves as an amine. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. Besides?1,3-Difenylguanid (CAS NO.102-06-7) is incompatible with strong oxidizers.

4.11 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	intravenous	25mg/kg (25mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: TETANY	Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 143, Pg. 815, 1949.
guinea pig	LD50	oral	250mg/kg (250mg/kg)	?	"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 974, 1986.
guinea pig	LDLo	subcutaneous	200mg/kg (200mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: TETANY	Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 143, Pg. 815, 1949.
mammal (species unspecified)	LDLo	oral	250mg/kg (250mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Journal of Industrial Hygiene. Vol. 13, Pg. 87, 1931.
mouse	LD50	intraperitoneal	25mg/kg (25mg/kg)	?	National Technical Information Service. Vol. AD277-689,
mouse	LD50	oral	150mg/kg (150mg/kg)	PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) BEHAVIORAL: ATAXIA	Science Reports of the Research Institutes, Tohoku University, Series C: Medicine. Vol. 36(1-4), Pg. 10, 1989.
mouse	LD50	unreported	258mg/kg (258mg/kg)	BLOOD: NORMOCYTIC ANEMIA	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 43(7), Pg. 35, 1978.
rabbit	LD50	oral	250mg/kg (250mg/kg)	?	"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 974, 1986.
rabbit	LD50	skin	> 794mg/kg (794mg/kg)	?	National Toxicology Program Technical Report Series. Vol. NIH-95-3933,
rabbit	LD50	unreported	246mg/kg (246mg/kg)	BLOOD: NORMOCYTIC ANEMIA	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 43(7), Pg. 35, 1978.
rat	LD50	intraperitoneal	75mg/kg (75mg/kg)	?	Medycyna Pracy. Industrial Medicine. Vol. 16, Pg. 35, 1965.
rat	LD50	oral	323mg/kg (323mg/kg)	?	National Toxicology Program Technical Report Series. Vol. NIH-95-3933,
rat	LD50	unreported	323mg/kg (323mg/kg)	BLOOD: NORMOCYTIC ANEMIA	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 43(7), Pg. 35, 1978.

View all

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P273 Avoid release to the environment. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P391 Collect spillage. P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

Raman : 4880 A,200 M,powder

Mass

Mass spectrum (electron ionization)

UV/Visible spectrum

7. Synthesis Route

102-06-7Total: 28 Synthesis Route

102-08-9 94 Suppliers

102-06-7 290 Suppliers

Literatures:
Dangate, Prasad S.; Akamanchi, Krishnacharya G. Tetrahedron Letters, 2012 , vol. 53, # 50 p. 6765 - 6767
Yield: ~89%

622-16-2 5 Suppliers

102-06-7 290 Suppliers

Literatures:
Chemische Berichte, , vol. 40, p. 2956
Yield: null

613-92-3 46 Suppliers

102-06-7 290 Suppliers

Literatures:
Journal of Pharmacy and Pharmacology, , vol. 5, p. 103,105
Yield: null

View all

8. Precursor and Product

precursor:

14779-12-5

6522-91-4

622-34-4

102-02-3

142-04-1

74497-02-2

102-08-9

2393-23-9

542-85-8

1071-37-0

5067-80-1

591-50-4

20277-92-3

3674-54-2

613-92-3

506-68-3

25343-52-6

4484-20-2

20028-19-7

622-16-2

135672-76-3

127099-85-8

103-85-5

108-86-1

View all

product :

66934-04-1

89011-22-3

5347-02-4

76240-09-0

89011-21-2

7664-41-7

25506-69-8

74497-02-2

89011-20-1

51131-80-7

76240-10-3

4664-01-1

65252-12-2

60285-31-6

580-35-8

24577-43-3

View all

9. Other Information

9.0 Merck: 14,3324

9.1 BRN: 1875653

9.2 Description: Diphenylguanidine is a rubber sensitizer which can induce immediate-type reactions and delayed-type contact allergy. It was formerly contained in "carbamix". Occupational exposure concerns finished rubber items and the rubber manufacturing industry. The most frequent occupational categories are metal industry, homemakers, health services and laboratories, and building industries.

9.3 Chemical Properties: white or cream powder with a slight odour

9.4 Uses: N,N'-Diphenylguanidine is a primary standard for acids; aeeelerator for the vulcanization of rubber for use with thiazoles and sulfenamides; complexing agent in the deteetion of metals and organie bases.

9.5 General Description: White to cream-colored chalky powder. Bitter taste and slight odor.

9.6 Air & Water Reactions: Sensitive to moisture. Aqueous solutions are strongly alkaline. Insoluble in water.

9.7 Reactivity Profile: 1,3-Diphenylguanidine behaves as an amine. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. 1,3-Diphenylguanidine is incompatible with strong oxidizers.

9.8 Fire Hazard: 1,3-Diphenylguanidine is combustible.

9.9 Contact allergens: Diphenylguanidine is a rubber sensitizer that can induce immediate-type reactions and delayed-type contact allergy. It was formerly contained in “carba mix.” Occupational exposure concerns finished rubber items and the rubber manufacturing industry. The most frequent occupational categories are metal industry, homemakers, health services and laboratories, and the building industry.

9.10 Safety Profile: Poison by ingestion and intraperitoneal routes. Experimental teratogenic and reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx,.

9.11 Purification Methods: 1,3-Diphenylguanidine [102-06-7] M 211.3, m 148o, 10.12. Crystallise it from toluene,

9.12 Usage: 1,3-Diphenylguanidine is used as pharmaceutical intermediate.

9.13 Usage: Primary material for standardizing acids. Diphenylguanidine is used as a medium of natural and synthetic rubber accelerator. It acts as a complexing agent for the detection of metals and organic bases. Further, it is used as a secondary foam stabilizer in the silicoflouride foam process. It is actively involved in the manufacture of rubber sheet, rubber shoes and other rubber industrial products.

10. Computational chemical data

Molecular Weight: 211.26242g/mol
Molecular Formula: C₁₃H₁₃N₃
Compound Is Canonicalized: True
XLogP3-AA: 2.4
Exact Mass: 211.110947427
Monoisotopic Mass: 211.110947427
Complexity: 225
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 50.4
Heavy Atom Count: 16
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAAQAAAACAiBEAAxwILAAACgACRCZACCAAEhAgAJiAAAZIiIICLAmZGEIAhgkAJIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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12. Realated Product Infomation

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