benzylbis(2-chloroethyl)amine hydrochloride

• ChemBase ID: 40608
• Molecular Formular: C11H16Cl3N
• Molecular Mass: 268.61044
• Monoisotopic Mass: 267.03483256
• SMILES: N(Cc1ccccc1)(CCCl)CCCl.Cl
• Canonical SMILES: ClCCN(Cc1ccccc1)CCCl.Cl
• InChI: InChI=1S/C11H15Cl2N.ClH/c12-6-8-14(9-7-13)10-11-4-2-1-3-5-11;/h1-5H,6-10H2;1H
• InChIKey: AZRWNJFEUSHORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzylbis(2-chloroethyl)amine hydrochloride
• IUPAC Traditional name: benzylbis(2-chloroethyl)amine hydrochloride
• Synonyms: N-Benzyl-N,N-bis(2-chloroethyl)amine hydrochloride; N-Benzyl-2-chloro-N-(2-chloroethyl)ethanamine hydrochloride

Database IDs

• CAS Number: 10429-82-0
• MDL Number: MFCD00185654
• PubChem SID: 162045371
• PubChem CID: 2777881

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6006405
• LogD (pH = 7.4): 3.225426
• Log P: 3.2436223
• Molar Refractivity: 63.2873 cm^3
• Polarizability: 24.690405 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136°C; 144 - 146 °C; 151 - 153°C
• Hydrophobicity(logP): 3.16

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 95+%
• Salt Data: HCl