3D Mol Similar

N,N'-Diisopropylcarbodiimide

: Iupac Name：N,N'-di(propan-2-yl)methanediimine; CAS No.: 693-13-0; Molecular Weight：126.19946; Modify Date.: 2022-11-11 20:36; Introduction: Diisopropyl carbodiimide is used in peptide chemistryas a coupling reagent. It is very toxic and causedcontact dermatitis in a laboratory worker. View more+

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1. Names and Identifiers

: 1.1 Name; N,N'-Diisopropylcarbodiimide; 1.2 Synonyms; 1,3-Diisopropyl carbodiimide 1,3-diisopropylcarbodiimide 1,3-di-iso-propylcarbodiimide 2-Propanamine, N,N'-methanetetraylbis- 2-Propanamine, N-[(1-methylethyl)carbonimidoyl]- Bosutinib Impurity 11 Carbodiimide, diisopropyl- DIC DIC/DIPCDI DICI diisopropyl-carbodiimid Diisopropylcarbodiimide DIPC DIPCDI DIPCI EINECS 211-743-7 MFCD00065689 N,N'-bis(1-methylethyl)carbodiimide N,N'-diisopropylcarb N,N'-di-iso-propylcarbodiimide N,N'-Diisopropylcarbodiimide for synthesis N,N'-Dipropan-2-ylcarbodiimid N,N'-dipropan-2-ylcarbodiimide N,N'-Methanetetraylbis(1-methylethylamine) n,n'-methanetetraylbis(2-propanamine) PCI; View all

1.3 CAS No.: 693-13-0

1.4 CID: 12734

1.5 EINECS(EC#): 211-743-7

1.6 Molecular Formula: C7H14N2 (isomer)

1.7 Inchi: InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3

1.8 InChIkey: BDNKZNFMNDZQMI-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(C)N=C=NC(C)C

1.10 Isomers Smiles: CC(C)N=C=NC(C)C

2. Properties

2.1 Density: 0.806

2.1 Melting point: 210-212°C (dec)

2.1 Boiling point: 145-148℃

2.1 Refractive index: 1.432-1.435

2.1 Flash Point: 33℃

2.1 Precise Quality: 126.11600

2.1 PSA: 24.72000

2.1 logP: 1.97710

2.1 Solubility: Soluble in chloroform, methylene chloride, acetonitrile, dioxane, dimethylformamide andtetrahydrofuran.

2.2 Appearance: Colorless to Light-yellow Liquid

2.3 Storage: Moisture Sensitive. Store under Nitrogen. Ambient temperatures.

2.4 Chemical Properties: N,N'-Diisopropylcarbodiimide is colorless to pale yellow liquid

2.5 Color/Form: Clear colorless to yellow

2.6 Contact Allergens: It is used in peptide chemistry as a coupling reagent. It is very toxic and causes contact dermatitis in labora-tory workers. N,N'-Diisopropylcarbodiimide Preparation Products And Raw materials Preparation Products

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

2.8 Water Solubility: Insoluble

2.9 Stability: Stable under normal temperatures and pressures.

2.10 StorageTemp: Store below +30°C.

3. Use and Manufacturing

3.1 Definition: ChEBI: A carbodiimide compound having an isopropyl substituent on both nitrogen atoms.

3.2 Usage: N,N'-Diisopropylcarbodiimide is used as an antineoplastic. Used in the treatment of malignant melanoma and sarcomas

4. Safety and Handling

4.1 Symbol: GHS05, GHS06, GHS08

4.1 Hazard Codes: T+

4.1 Signal Word: Danger

4.1 Risk Statements: R10;R26;R36/37/38;R41;R42/43

4.1 Safety Statements: S16;S26;S28;S38;S45

4.1 Packing Group: II

4.1 Hazard Class: 6.1

4.1 Hazard Declaration: H315-H317-H318-H330-H334-H335

4.1 RIDADR: UN 2929 6.1/PG 1

4.1 Caution Statement: P260-P280-P284-P305 + P351 + P338-P310

4.1 WGK Germany: 3

4.1 RTECS: FF2175000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety

Safety Information about Diisopropylcarbodiimide (CAS NO.693-13-0):

Hazard Codes:? T+,T, ?F
The Risk Statements:?10-26-36/37/38-41-42/43
10:?Flammable?
26:?Very Toxic by inhalation?
41:?Risk of serious damage to eyes?
36/37/38:?Irritating to eyes, respiratory system and skin?
42/43:?May cause sensitization by inhalation and skin contact?
The Safety Statements:?26-36/37/39-45-38-28-16
16:?Keep away from sources of ignition - No smoking?
26:?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
28: After contact with skin, wash immediately with plenty of soap-suds.??
38:?In case of insufficient ventilation, wear suitable respiratory equipment?
45:?In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37/39:? Wear suitable protective clothing, gloves and eye/face protection?
RIDADR:UN 2929 6.1/PG 1
WGK Germany:3
Poison by intravenous route. When heated to decomposition it emits toxic fumes of NO_x.

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4.3 Sensitive: Moisture Sensitive

4.4 Specification: General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Vapors can travel to a source of ignition and flash back. Will burn if involved in a fire. Flammable liquid and vapor.
Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.?
Handling: Use spark-proof tools and explosion proof equipment. Do not get on skin and clothing. Do not breathe dust, vapor, mist, or gas. Use only in a chemical fume hood.
Storage: Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container. Flammables-area.

4.5 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	36mg/kg (36mg/kg)	?	U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05886,

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin irritation, Category 2

Skin sensitization, Category 1

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 1

Respiratory sensitization, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H226 Flammable liquid and vapour H315 Causes skin irritation H317 May cause an allergic skin reaction H318 Causes serious eye damage H330 Fatal if inhaled H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P284 [In case of inadequate ventilation] wear respiratory protection.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. 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. P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P320 Specific treatment is urgent (see ... on this label). P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. 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

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6. Synthesis Route

693-13-0Total: 15 Synthesis Route

627-70-3 1 Suppliers

693-13-0 263 Suppliers

Literatures:
Chemische Berichte, , vol. 56, p. 1800 Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, , vol. 54, p. 652 Chem. Zentralbl., , vol. 95, # I p. 902 Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, , vol. 56, p. 106 Chemische Berichte, , vol. 56, p. 962 Chem. Zentralbl., , vol. 97, # I p. 872
Yield: null

627-70-3 1 Suppliers

75-31-0 163 Suppliers

108-18-9 117 Suppliers

693-13-0 263 Suppliers

Literatures:
Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, , vol. 54, p. 652 Chem. Zentralbl., , vol. 95, # I p. 902
Yield: null

2986-17-6 45 Suppliers

693-13-0 263 Suppliers

Literatures:
Hayasaka, Kazumasa; Fukumoto, Kozo; Nakazawa, Hiroshi Dalton Transactions, 2013 , vol. 42, # 28 p. 10271 - 10276
Yield: ~76%

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7. Precursor and Product

precursor:

2986-17-6

78822-77-2

7732-18-5

4128-37-4

3711-34-0

7705-08-0

627-70-3

26254-05-7

17433-10-2

1213750-71-0

127-09-3

603-35-0

1795-48-8

142-71-2

5577-65-1

View all

product :

90140-37-7

2986-17-6

121948-77-4

2253-73-8

4128-37-4

74074-35-4

336182-29-7

3496-83-1

87931-27-9

5807-14-7

54648-79-2

137349-96-3

36859-80-0

75431-03-7

6573-15-5

3711-34-0

38681-76-4

143097-34-1

7357-22-4

3621-68-9

7423-01-0

74074-31-0

5440-69-7

4747-21-1

71432-55-8

60441-44-3

View all

8. Other Information

8.0 Usage: N,N'-Diisopropylcarbodiimide is used as a reagent in synthetic organic chemistry. It serves as a chemical intermediate and as a stabilizer for Sarin (chemical weapon). It is also used in the synthesis of peptide and nucleic acid. Further, it is used as an antineoplastic and involved in the treatment of malignant melanoma and sarcomas. In addition to this, it is used in the synthesis of acid anhydride, aldehyde, ketone and isocyanate.

8.1 BRN: 878281

8.2 Description: Diisopropyl carbodiimide is used in peptide chemistry as a coupling reagent. It is very toxic and caused contact dermatitis in a laboratory worker.

8.3 Chemical Properties: N,N'-Diisopropylcarbodiimide is colorless to pale yellow liquid

8.4 Uses: N,N'-Diisopropylcarbodiimide is used as an antineoplastic. Used in the treatment of malignant melanoma and sarcomas

8.5 Uses: This product is mainly used in amikacin, glutathione dehydrants, as well as in synthesis of acid anhydride, aldehyde, ketone, isocyanate; when it is used as dehydrating condensing agent, it reacts to dicyclohexylurea through short-time reaction under normal temperature. This product can also be used in synthesis of peptide and nucleic acid. It is easy to use this product to react with compound of free carboxy and amino-group into peptide. This product is widely used in medical, health, make-up and biological products, and other synthetic fields.

8.6 Uses: Activating reagent used in solid phase peptide synthesis.

8.7 Definition: ChEBI: A carbodiimide compound having an isopropyl substituent on both nitrogen atoms.

8.8 General Description: N,N′-Diisopropylcarbodiimide (DIC) is a carbodiimide used as a coupling reagent in the synthesis of amides, peptides, ureas, heterocycles, and unsymmetrical carbodiimides. It is also used in the polymerization reactions as an activator.

9. Computational chemical data

Molecular Weight: 126.19946g/mol
Molecular Formula: C₇H₁₄N₂
Compound Is Canonicalized: False
XLogP3-AA: 2.6
Exact Mass: 126.115698455
Monoisotopic Mass: 126.115698455
Complexity: 101
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 24.7
Heavy Atom Count: 9
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: AAADccBjAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACCjBAAQDAAIAAAAgAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What is N,N'-Diisopropylcarbodiimide and its Uses? May 13 2021
Identification Product Name: N,N'-Diisopropylcarbodiimide Synonyms: Carbodiimide, diisopropyl-; diisopropyl-carbodiimid; Diisopropylcarbodiimide; N,N'-Diisopropylcarbodiimide≥ 99% (Assay); N,N'-Diiso..

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N,N′-diisopropylcarbodiimide CAS:693-13-0

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Time: 2023/09/21

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