3-(chloromethyl)-N,N-dimethylbenzamide

• ChemBase ID: 261922
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: C(=O)(c1cc(CCl)ccc1)N(C)C
• Canonical SMILES: ClCc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C10H12ClNO/c1-12(2)10(13)9-5-3-4-8(6-9)7-11/h3-6H,7H2,1-2H3
• InChIKey: IAIVBMDMECTBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11208394
• PubChem SID: 164317832
• PubChem CID: 21874604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8584799
• LogD (pH = 7.4): 1.8584803
• Log P: 1.8584803
• Molar Refractivity: 54.7967 cm^3
• Polarizability: 20.504433 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.169

Product Information

• Purity: 95%