N-benzyl-4-chloroaniline

HCID 76281CAS 2948-37-0

Substructure search Find similar structures

Basic information

Standard SMILES: Clc1ccc(NCc2ccccc2)cc1
InChIKey: MMEIYVXPSXIGET-UHFFFAOYSA-N
Molecular formula: C13H12ClN
Average molar mass: 217.69 g/mol
Monoisotopic mass: 217.06582706

Names & identifiers

Preferred name: N-benzyl-4-chloroaniline
IUPAC: N-benzyl-4-chloroaniline
English name: N-(4-Chloro-phenyl)-benzamide
Molecular formula: C13H12ClN
Molecular weight: 217.69

Names & synonyms

N-Benzyl-4-chloroaniline2948-37-0Benzenemethanamine, N-(4-chlorophenyl)-DTXSID40951986RefChem:162938DTXCID501380090962-423-5CHEMBL2296105MFCD00870619N-(4-chlorophenyl)benzylamineTimTec1_004782SCHEMBL587762

Show more names

benzyl-(4-chlorophenyl)amineN-(4-Chloro-phenyl)-benzamide

SCHEMBL3245776Benzyl-(4-chloro-phenyl)-amine4-chloro-N-(phenylmethyl)anilineMMEIYVXPSXIGET-UHFFFAOYSA-NN-(4-chlorophenyl)-N-benzylamineN-benzyl-N-(4-chlorophenyl)amineBDBM50489075AKOS000235567

Database identifiers

CAS: 2948-37-0
PubChem CID: 76281
DTXSID: DTXSID40951986
ChEMBL: CHEMBL2296105
EC Number: 962-423-5
Nikkaji: J599.422E

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 169

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical structure

Physicochemical properties

Melting point: 45 °C · 45 °C
Boiling point: 207 °C · 207 °C(Press: 12 Torr)
Density: 1.199 · 1.199±0.06 g/cm3(Predicted)
pka: 3.35 · 3.35±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.