4-(4-bromophenyl)phenyl acetate

• ChemBase ID: 150377
• Molecular Formular: C14H11BrO2
• Molecular Mass: 291.13994
• Monoisotopic Mass: 289.99424159
• SMILES: CC(=O)Oc1ccc(cc1)c1ccc(cc1)Br
• Canonical SMILES: CC(=O)Oc1ccc(cc1)c1ccc(cc1)Br
• InChI: InChI=1S/C14H11BrO2/c1-10(16)17-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9H,1H3
• InChIKey: PZPSICDSQWAIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)phenyl acetate
• IUPAC Traditional name: 4-(4-bromophenyl)phenyl acetate
• Synonyms: 4′-Bromo-[1,1′-biphenyl]-4-ol acetate; 4-乙酰氧基-4'-溴代联苯

Database IDs

• CAS Number: 84244-98-4
• MDL Number: MFCD00984614
• PubChem SID: 162244538; 24873572
• PubChem CID: 262369

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9964848
• LogD (pH = 7.4): 3.9964848
• Log P: 3.9964848
• Molar Refractivity: 69.9494 cm^3
• Polarizability: 28.364927 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: CH3CO2C6H4C6H4Br

DETAILS

Sigma Aldrich - 514594

Packaging
25 g in glass bottle