benzyl(2-chloroethyl)amine hydrochloride

• ChemBase ID: 256452
• Molecular Formular: C9H13Cl2N
• Molecular Mass: 206.11222
• Monoisotopic Mass: 205.04250478
• SMILES: N(Cc1ccccc1)CCCl.Cl
• Canonical SMILES: ClCCNCc1ccccc1.Cl
• InChI: InChI=1S/C9H12ClN.ClH/c10-6-7-11-8-9-4-2-1-3-5-9;/h1-5,11H,6-8H2;1H
• InChIKey: RAJZCNAPSJZGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(2-chloroethyl)amine hydrochloride
• IUPAC Traditional name: benzyl(2-chloroethyl)amine hydrochloride
• Synonyms: N-benzyl-N-(2-chloroethyl)amine hydrochloride

Database IDs

• CAS Number: 6288-63-7
• MDL Number: MFCD00034901
• PubChem SID: 164312362
• PubChem CID: 13054189

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.68669546
• LogD (pH = 7.4): 0.9436474
• Log P: 2.1960845
• Molar Refractivity: 48.6493 cm^3
• Polarizability: 19.193527 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.102

Product Information

• Purity: 95%