[(4-chlorophenyl)methyl](methyl)amine

• ChemBase ID: 18288
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: c1(Cl)ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3
• InChIKey: LMBUJNXYGGNSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl](methyl)amine
• IUPAC Traditional name: [(4-chlorophenyl)methyl](methyl)amine
• Synonyms: (4-Chloro-benzyl)-methyl-amine; N-(4-chlorobenzyl)-N-methylamine; (4-Chlorobenzyl)methylamine; (4-Chlorophenyl)-N-methylmethylamine; 4-Chloro-N-methylbenzylamine

Database IDs

• CAS Number: 104-11-0
• MDL Number: MFCD00018749
• PubChem SID: 160981595
• PubChem CID: 66905

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.042413
• LogD (pH = 7.4): 0.024476696
• Log P: 2.1356394
• Molar Refractivity: 44.1108 cm^3
• Polarizability: 17.395117 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Boiling Point: 77°CC
• Hydrophobicity(logP): 2.223

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%