bis[(3-chlorophenyl)methyl]amine

• ChemBase ID: 296009
• Molecular Formular: C14H13Cl2N
• Molecular Mass: 266.16572
• Monoisotopic Mass: 265.04250478
• SMILES: c1cc(cc(c1)Cl)CNCc1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)CNCc1cccc(c1)Cl
• InChI: InChI=1S/C14H13Cl2N/c15-13-5-1-3-11(7-13)9-17-10-12-4-2-6-14(16)8-12/h1-8,17H,9-10H2
• InChIKey: DNKUGPCGNWRIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(3-chlorophenyl)methyl]amine
• IUPAC Traditional name: bis[(3-chlorophenyl)methyl]amine
• Synonyms: Bis(3-chlorobenzyl)amine; 双(3-氯苄)胺

Database IDs

• CAS Number: 129041-31-2
• MDL Number: MFCD00671501
• PubChem SID: 180681540
• PubChem CID: 7020754

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5091172
• LogD (pH = 7.4): 3.0817075
• Log P: 4.464157
• Molar Refractivity: 73.5282 cm^3
• Polarizability: 28.847437 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%