Basic information
- Standard SMILES
N#Cc1cccc(N)c1- InChIKey
NJXPYZHXZZCTNI-UHFFFAOYSA-N- Molecular formula
- C7H6N2
- Average molar mass
- 118.14 g/mol
- Monoisotopic mass
- 118.05309819
Names & identifiers
- Preferred name
- 3-Aminobenzonitrile
- IUPAC
- 3-aminobenzonitrile
- English name
- 3-Aminobenzonitrile
- Molecular formula
- C7H6N2
- Molecular weight
- 118.14
Names & synonyms
3-Aminobenzonitrile2237-30-13-CyanoanilineM-AMINOBENZONITRILEm-CyanoanilineBenzonitrile, 3-amino-Benzonitrile, m-amino-m-AnthranilonitrileNSC 76263-cyanophenylamineEINECS 218-800-5BRN 0636498
Show more names
3-AMINOBENZONITRIL3-Aminobenonitrilem-amino-benzonitril
15V3CW939XNSC-7626DTXSID901769054-14-00-01095 (Beilstein Handbook Reference)RefChem:497709Benzonitrile, 3-amino-(9CI)DTXCID2099396218-800-5
Database identifiers
- CAS
2237-30-1- PubChem CID
- 16702
- DTXSID
DTXSID90176905- ChEMBL
CHEMBL326475- UNII
- 15V3CW939X
- EC Number
- 218-800-5
- Nikkaji
- J95.042D
Properties
Computed structural properties
- XLogP
- 1.1
- 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
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 48 · 48-53 °C(lit.)
- Boiling point
- 288 · 288-290 °C
- Density
- 1.5511 · 1.5511 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- Flash point
- 112 °C · 112 °C
- solubility
- soluble in Methanol
- form
- Crystalline Solid
- pka
- 2.75 · 2.75(at 25℃)
- color
- Brown
- BRN
- 636498 · 636498
- InChI
- InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
- InChIKey
- NJXPYZHXZZCTNI-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(N)=C1
- CAS DataBase Reference
- 2237 · 2237-30-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 15 V3CW939X · 15V3CW939X
- NIST Chemistry Reference
- 3 · Benzonitrile, 3-amino-(2237-30-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H315-H319-H317
- Precautionary statements
- 501 · P501-P261-P272-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P333+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-43-22-36/37/38
- Safety Statements
- 36 · 36/37-36-26
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- RTECS
- 2454000 · DI2454000
- Hazard Note
- Harmful
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29214200 · 29214200
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralSkin Sens. 1
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (92%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P333+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzonitrile, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (92%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- DI2454000
- ridadr
- 3276
- hs_code
- 29214200
- risk_code
- 20/21/22-43-22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Harmful
- safety_code
- 36/37-36-26
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H301+H311+H331-H315-H319-H317
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralSkin Sens. 1
- Precautionary statements
- P501-P261-P272-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P333+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Chemistry & industry
Applications
Uses3-Aminobenzonitrile was used in the synthesis of series of 1-substituted-3(5)-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)pyrazoles. It was also used in the preparation of highly substituted γ-lactam analogues of a thiazolidinone follicle stimulating hormone receptor agonist.
General Description3-Aminobenzonitrile on condensation reaction with 4-isothiocyanato-4-methyl pentane-2-one gives condensed monocyclic pyrimidine derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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