2-chloro-1-[4-(dimethylamino)phenyl]ethan-1-one

• ChemBase ID: 90222
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: O=C(c1ccc(cc1)N(C)C)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C10H12ClNO/c1-12(2)9-5-3-8(4-6-9)10(13)7-11/h3-6H,7H2,1-2H3
• InChIKey: ONHGPIBFTKDBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(dimethylamino)phenyl]ethanone
• Synonyms: 2-Chloro-1-[4-(dimethylamino)phenyl]ethan-1-one; 2-Chloro-4'-(dimethylamino)acetophenone; 4-(Dimethylamino)phenacyl chloride

Database IDs

• PubChem SID: 162104733
• PubChem CID: 145469

CALCULATED PROPERTIES

• Acid pKa: 15.844648
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1734693
• LogD (pH = 7.4): 2.1762455
• Log P: 2.176281
• Molar Refractivity: 55.6426 cm^3
• Polarizability: 20.705564 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive