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

• ChemBase ID: 87800
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: O=C(c1ccc(cc1)N(C)C)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C10H12BrNO/c1-12(2)9-5-3-8(4-6-9)10(13)7-11/h3-6H,7H2,1-2H3
• InChIKey: YWNKTZFJKMGVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(dimethylamino)phenyl]ethanone
• Synonyms: 2-Bromo-4'-(dimethylamino)acetophenone; 2-Bromo-1-[4-(dimethylamino)phenyl]ethan-1-one; 4-(Dimethylamino)phenacyl bromide 97%

Database IDs

• CAS Number: 37904-72-6
• MDL Number: MFCD06409221
• PubChem SID: 162074840
• PubChem CID: 142225

CALCULATED PROPERTIES

• Acid pKa: 15.976986
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3588014
• LogD (pH = 7.4): 2.3617387
• Log P: 2.3617764
• Molar Refractivity: 58.6261 cm^3
• Polarizability: 21.57278 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C

Safety Information

• Storage Warning: Irritant/Keep Cold