3-Amino-4-methylbenzonitrile

HCID 7016428CAS 60710-80-7

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc(C#N)cc1N
InChIKey: IEWMNQUBZPVSSV-UHFFFAOYSA-N
Molecular formula: C8H8N2
Average molar mass: 132.16 g/mol
Monoisotopic mass: 132.06874826

Names & identifiers

Preferred name: 3-Amino-4-methylbenzonitrile
IUPAC: 3-amino-4-methylbenzonitrile
English name: 3-Amino-4-methylbenzonitrile
Molecular formula: C8H8N2
Molecular weight: 132.16

Names & synonyms

3-Amino-4-methylbenzonitrile60710-80-7DTXSID10426838RefChem:276495DTXCID90377672810-719-9MFCD040397813-Amino-4-methyl-benzonitrile4-cyano-2-aminotoluene3-Amino-4-methylbenzonitrilSCHEMBL1784522-Amino-4-cyanotoluene

Show more names

3-Amino-p-tolunitrile3-Amino-4-methylbenzonitrile 98%5-Cyano-2-methylaniline, 2-Amino-4-cyanotoluene

PS-5263SY018351Benzonitrile, 3-amino-4-methyl-5-Cyano-2-methylanilineEC-000.17862-Methyl-5-cyanoanilineSCHEMBL8390723SCHEMBL29502034

Database identifiers

CAS: 60710-80-7
PubChem CID: 7016428
DTXSID: DTXSID10426838
EC Number: 810-719-9
Nikkaji: J3.025.917C

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 156

Physicochemical properties

Melting point: 81 °C · 81 °C
Boiling point: 312.8 · 312.8±22.0 °C(Predicted)
Density: 1.1 · 1.10±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: crystals
pka: 2 · 2+-.0.10(Predicted)
color: White to off white to clear shards
InChI: InChI=1S/C8H8N2/c1-6-2-3-7(5-9)4-8(6)10/h2-4H,10H2,1H3
InChIKey: IEWMNQUBZPVSSV-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C)C(N)=C1
CAS DataBase Reference: 60710 · 60710-80-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
Hazard Codes: T
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3276 · 3276
Hazard Note: Toxic
HazardClass: IRRITANT
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (20%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (80%)

Safety data

ridadr: 3276
hs_code: 2926907090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T
hazard_note: Toxic
safety_code: 26-36
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P280

Chemistry & industry

Applications

Uses3-Amino-4-methylbenzonitrile is an organic compound commonly used as an intermediate in organic synthesis, especially in pharmaceutical and pesticide chemistry.