5-Nitrobenzene-1,2-dicarbonitrile structure

3D Mol Similar

5-Nitrobenzene-1,2-dicarbonitrile

Iupac Name：4-nitrobenzene-1,2-dicarbonitrile

CAS No.: 31643-49-9

Molecular Weight：173.131

Modify Date.: 2022-11-22 18:59

Introduction:

light yellow, light greenish or light grey to

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1. Names and Identifiers

1.1 Name: 5-Nitrobenzene-1,2-dicarbonitrile
1.2 Synonyms: 1,2-Benzenedicarbonitrile, 4-nitro- 1,2-Benzenedicarbonitrile,4-nitro 1,2-Dicyano-4-nitrobenzene 3,4-Dicyanonitrobenzene 3,4-Dicyanonitrobenzene, 4-Nitrobenzene-1,2-dicarbonitrile 4-nitro phthalic nitrile 4-Nitro-1,2-benzenedicarbonitrile 4-nitro-1,2-dicyanobenzene 4-nitro-2-benzenedicarbonitrile 4-nitrophthalic acid dinitrile 4-nitrophthalodinitrile 4-nitro-phthalonitril 4-Nitrophthalonitrile 4-nitro-phthalonitrile 4-Nitrophthalonitrile, 4-Nitrobenzene-1,2-dicarbonitrile 5-Nitro-1,2-benzenedicarbonitrile EINECS 250-748-9 Febuxostat Impurity 11 MFCD00040301 Phthalonitrile,4-nitro p-nitrophthalonitrile ROXA-012

1.3 CAS No.: 31643-49-9

1.4 CID: 97443

1.5 EINECS(EC#): 250-748-9

1.6 Molecular Formula: C8H3N3O2 (isomer)

1.7 Inchi: InChI=1S/C8H3N3O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H

1.8 InChIkey: NTZMSBAAHBICLE-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])C#N)C#N

1.10 Isomers Smiles: C1=CC(=C(C=C1[N+](=O)[O-])C#N)C#N

2. Properties

2.1 Density: 1.41

2.1 Melting point: 136-144℃

2.1 Boiling point: 389.9 °C at 760 mmHg

2.1 Refractive index: 1.602

2.1 Flash Point: 189.6 °C

2.1 Precise Quality: 173.02300

2.1 PSA: 93.40000

2.1 logP: 1.86136

2.1 Appearance: Light yellow, light greenish or light gray to beige Crystalline Powder, Crystals and/or Chunks

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: light yellow, light greenish or light grey to 5-Nitrobenzene-1,2-dicarbonitrileSupplier

2.4 Color/Form: Light yellow, light greenish or light gray to beige

2.5 Water Solubility: Sparingly soluble in water.(0.26 g/L) (25°C),

2.6 StorageTemp: Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Methods of Manufacturing: The thionyl chloride (286mol) was slowly added to 50mL of N, N-dimethylformamide at a temperature lower than 5°C, was stirred in an argon atmosphere. 15g of 4-nitrophthalamide was added and the reaction was maintained for 18h. The crude product was precipitated from a mixture of water–ice [1]. Yield 89percent; Example 3 4-nitrophthalonitrile (II)

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: R22

4.1 Safety Statements: 26-36

4.1 Hazard Declaration: H302-H315-H319-H335

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: TI8576000

4.1 Safety: Safety Information about?4-Nitrophthalonitrile (CAS NO.31643-49-9):
Hazard Codes:?Xn
Risk Statements: 36/37/38-20/21/22
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.
WGK Germany: 3
RTECS: TI8576000

4.2 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.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.?
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage: Store in a cool, dry place. Store in a tightly closed container.

4.3 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	500mg/kg (500mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(9), Pg. 92, 1987.
rat	LD50	oral	850mg/kg (850mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(9), Pg. 92, 1987.

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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

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
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.
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.
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

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6. Synthesis Route

31643-49-9Total: 5 Synthesis Route

91-15-6 118 Suppliers

31643-49-9 163 Suppliers

51762-67-5 151 Suppliers

Literatures:
Organic and Biomolecular Chemistry, , vol. 1, # 13 p. 2326 - 2335
Yield: null

610-27-5 126 Suppliers

31643-49-9 163 Suppliers

Literatures:
Chemical Physics Letters, , vol. 423, # 4-6 p. 306 - 311
Yield: null

13138-53-9 45 Suppliers

31643-49-9 163 Suppliers

Literatures:
Aranyos, Viviane; Castano, Ana M.; Grennberg, Helena Acta Chemica Scandinavica, 1999 , vol. 53, # 9 p. 714 - 720
Yield: ~91%

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7. Precursor and Product

precursor:

24564-72-5

91-15-6

13138-53-9

610-27-5

product :

93672-98-1

106144-18-7

125023-52-1

38791-69-4

106144-19-8

919766-66-8

51762-68-6

38103-06-9

80323-72-4

77492-98-9

61778-79-8

65610-14-2

69518-17-8

81560-32-9

21345-01-7

81560-31-8

164468-78-4

81573-26-4

38103-05-8

574-93-6

85218-66-2

125023-51-0

56765-79-8

23277-29-4

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8. Other Information

8.0 Manufacturing Info: 1,2-Benzenedicarbonitrile, 4-nitro-: ACTIVE

8.1 Usage: It is used as pharmaceutical intermediate. Benzoylthiophenes are allosteric enhancers (AE) of agonist activity at the A1 adenosine receptor.

8.2 BRN: 1877554

8.3 Chemical Properties: light yellow, light greenish or light grey to

8.4 Uses: 4-Nitrophthalonitrile is a useful chemical in organic synthesis. Dyes and metabolites.

9. Computational chemical data

Molecular Weight: 173.131g/mol
Molecular Formula: C₈H₃N₃O₂
Compound Is Canonicalized: True
XLogP3-AA: 1.2
Exact Mass: 173.022526347
Monoisotopic Mass: 173.022526347
Complexity: 302
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 93.4
Heavy Atom Count: 13
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: AAADcQBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAEAAAADAiBGAAwwIAQQACRBiRCQwCiAAAgAgAoiAAAZIoIoCKAkZGAIABggAAIyA8QgIAOiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

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4-Nitrophthalonitrile