1-(4-bromophenyl)propan-2-one

• ChemBase ID: 295527
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: CC(=O)Cc1ccc(cc1)Br
• Canonical SMILES: CC(=O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
• InChIKey: CFMMTXJMIJRUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)propan-2-one
• IUPAC Traditional name: 1-(4-bromophenyl)propan-2-one
• Synonyms: 4-Bromophenyl-2-propanone; 4-Bromophenylacetone; 4-溴代苯丙酮

Database IDs

• CAS Number: 6186-22-7
• MDL Number: MFCD00210401
• PubChem SID: 180681058
• PubChem CID: 736332

CALCULATED PROPERTIES

• Acid pKa: 15.680311
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7093723
• LogD (pH = 7.4): 2.7093723
• Log P: 2.7093723
• Molar Refractivity: 48.5395 cm^3
• Polarizability: 18.69271 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%