4-(Aminomethyl)benzonitrile

HCID 82608

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Basic information

CAS: 10406-25-4
Standard SMILES: N#Cc1ccc(CN)cc1
InChIKey: LFIWXXXFJFOECP-UHFFFAOYSA-N
Molecular formula: C8H8N2
Average molar mass: 132.16 g/mol
Monoisotopic mass: 132.06874826

Names & identifiers

Preferred name: 4-(Aminomethyl)benzonitrile
IUPAC: 4-(aminomethyl)benzonitrile
English name: 4-Cyanobenzylamine
Molecular formula: C8H8N2
Molecular weight: 132.16

Names & synonyms

4-(Aminomethyl)benzonitrile4-Cyanobenzylamine10406-25-4Benzonitrile, 4-(aminomethyl)-p-cyanobenzylamineSG5W3N5HYJ(4-Cyanophenyl)methanamineP-CYANOPHENYLMETHYLAMINEalpha-Amino-p-tolunitrileEINECS 233-877-5DTXSID40146234.ALPHA.-AMINO-P-TOLUNITRILE

Show more names

AKOS BB-91654-CNBAM X HCLCyanobenzylaMine4-Cyanobenzyamineα-AMino-p-tolunitrile4-Cyanobenzylamine ,99%

RefChem:515090DTXCID6068725233-877-54-cyanobenzyl amineMFCD000255784-(Aminomethyl)benzonitrile HCl4-aminomethylbenzonitrile4-(aminomethyl)-benzonitrile

Database identifiers

CAS: 10406-25-4
PubChem CID: 82608
DTXSID: DTXSID40146234
ChEMBL: CHEMBL4068773
UNII: SG5W3N5HYJ
EC Number: 233-877-5
Nikkaji: J30.857I

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 137

Physicochemical properties

Melting point: 274 · 274-279 °C(lit.)
Boiling point: 92 °C · 92 °C(Press: 5 Torr)
Density: 1.1 · 1.1
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: liquid
pka: 8.47 · 8.47±0.10(Predicted)
color: Dark yellow
InChI: InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2
InChIKey: LFIWXXXFJFOECP-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(CN)C=C1
CAS DataBase Reference: 10406 · 10406-25-4(CAS DataBase Reference)
FDA UNII: 5 W3N5HYJ · SG5W3N5HYJ
UNSPSC Code: 12352116 · 12352116
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 280 · P280-P305+P351+P338-P310
Hazard Codes: T,Xn
Risk Statements: 22 · 22
Safety Statements: 22 · 22-24/25
RIDADR: 2735 · UN2735
WGK Germany: 3 · 3
HazardClass: TOXIC
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 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 · 4 items

Warning

H302 (93%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (93%)

Safety data

wgk: 3
ridadr: UN2735
hs_code: 2926907090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T,Xn
safety_code: 22-24/25
hazard_class: TOXIC
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H332-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 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 Oral
Precautionary statements: P280-P305+P351+P338-P310