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

• ChemBase ID: 120400
• Molecular Formular: C14H11BrO
• Molecular Mass: 275.14054
• Monoisotopic Mass: 273.99932697
• SMILES: C(=O)(c1ccc(cc1)Br)Cc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C14H11BrO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: MOSIKPSTRPODHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2-phenylethanone
• Synonyms: 1-(4-bromophenyl)-2-phenylethanone; Benzyl 4-bromophenyl ketone; 4-Bromodeoxybenzoin; 4'-Bromo-2-phenylacetophenone; 4-溴苯基苄基酮; 苄基 4-溴苯基 酮

Database IDs

• CAS Number: 2001-29-8
• EC Number: 000-000-0
• MDL Number: MFCD00016331
• Beilstein Number: 2211322
• PubChem SID: 24873828; 162214753
• PubChem CID: 519738

CALCULATED PROPERTIES

• Acid pKa: 15.506807
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.133986
• LogD (pH = 7.4): 4.133986
• Log P: 4.133986
• Molar Refractivity: 68.8055 cm^3
• Polarizability: 26.341375 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112°C; 112-116 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H4COCH2C6H5

DETAILS

Sigma Aldrich - 515531

Packaging
1, 5 g in glass bottle