Basic information
- CAS
1885-29-6- Standard SMILES
N#Cc1ccccc1N- InChIKey
HLCPWBZNUKCSBN-UHFFFAOYSA-N- Molecular formula
- C7H6N2
- Average molar mass
- 118.14 g/mol
- Monoisotopic mass
- 118.0530982
Names & identifiers
- Preferred name
- 2-Aminobenzonitrile
- IUPAC
- 2-aminobenzonitrile
- English name
- 2-Aminobenzonitrile
- Molecular formula
- C7H6N2
- Molecular weight
- 118.14
Names & synonyms
2-Aminobenzonitrile1885-29-6Benzonitrile, 2-amino-DTXSID90518245RXH2B211RDTXCID4030380RefChem:85364217-549-9Anthranilonitrile2-Cyanoanilineo-Aminobenzonitrileo-Cyanoaniline
Show more names
ANTHRANILIC ACID NITRILEAKOS 911252-CYANANILINEJACS-1885-29-6O-aminonitrile
2-amino-benzonitrileMFCD000076312-aminobenzenecarbonitrileaniline, 2-cyano-aminobenzonitrileBenzonitrile, amino-2-amino benzonitrile2-Cyano-1-aminobenzene
Database identifiers
- CAS
1885-29-6- PubChem CID
- 72913
- DTXSID
DTXSID9051824- ChEMBL
CHEMBL3561681- UNII
- 5RXH2B211R
- EC Number
- 217-549-9
- Nikkaji
- J7.801H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 133
Physicochemical properties
- Melting point
- 45 · 45-48 °C (lit.)
- Boiling point
- 267 · 267-268 °C (lit.)
- Density
- 1.11 g/cm3 · 1.11 g/cm3 (50℃)
- refractive index
- 1.55 · 1.5500 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Crystalline Flakes
- pka
- 0.77 · 0.77(at 25℃)
- color
- Yellow to beige-brown
- Water Solubility
- INSOLUBLE
- BRN
- 907187 · 907187
- InChI
- 1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2
- InChIKey
- HLCPWBZNUKCSBN-UHFFFAOYSA-N
- SMILES
- Nc1ccccc1C#N
- LogP
- 0.901 · 0.901
Safety & regulation
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CB4575000
- ridadr
- 3276
- hs_code
- 29269095
- Toxicity
- LD50 ivn-mus: 180 mg/kg CSLNX* NX#00381
- risk_code
- 20/21/22-36/37/38-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T,Xi
- safety_code
- 26-36/37-36
- hazard_class
- 6.1
- Storage Class
- 13 - Non Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H317-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses2-Aminobenzonitrile is used for induction of nitrilase activity in Arthrobacter and for radioprotective agent.
Preparation methods
PreparationSynthesis of 2-Aminobenzonitrile: 2-Aminobenzamide was dehydrated to 2-aminobenzonitrile without protection of the amino group in the presence of phenylphosphonyl dichloride and pyridine. The highest yield of 96% was obtained using reagent 2d, while reagents 2a-c yielded less than 60%.The reagents used for the reaction included phosphoryl chloride (2a), phenyl phosphoryl dichloride (2b), 4-chlorophenyl phosphoryl dichloride (2c), and phenylphosphonic dichloride (2d) in pyridine.synthesis of aminobenzonitrile by dehydration of aminobenzamide using phenylphosphonic dichloride in pyridine
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
298 records
Compound notes
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