3-(chloromethyl)-N,N-dimethylaniline hydrochloride

• ChemBase ID: 278967
• Molecular Formular: C9H13Cl2N
• Molecular Mass: 206.11222
• Monoisotopic Mass: 205.04250478
• SMILES: c1(N(C)C)cc(CCl)ccc1.Cl
• Canonical SMILES: ClCc1cccc(c1)N(C)C.Cl
• InChI: InChI=1S/C9H12ClN.ClH/c1-11(2)9-5-3-4-8(6-9)7-10;/h3-6H,7H2,1-2H3;1H
• InChIKey: LLVZIOLOBGBRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-N,N-dimethylaniline hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)-N,N-dimethylaniline hydrochloride
• Synonyms: 3-(chloromethyl)-N,N-dimethylaniline hydrochloride

Database IDs

• MDL Number: MFCD12031761
• PubChem SID: 164334877
• PubChem CID: 18934895

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.599991
• LogD (pH = 7.4): 2.667598
• Log P: 2.6685317
• Molar Refractivity: 50.3535 cm^3
• Polarizability: 18.802387 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.869

Product Information

• Purity: 95%