2-benzoyl-6-bromo-4-chlorophenol

• ChemBase ID: 75353
• Molecular Formular: C13H8BrClO2
• Molecular Mass: 311.55842
• Monoisotopic Mass: 309.93961918
• SMILES: O=C(c1ccccc1)c1cc(cc(c1O)Br)Cl
• Canonical SMILES: Clc1cc(Br)c(c(c1)C(=O)c1ccccc1)O
• InChI: InChI=1S/C13H8BrClO2/c14-11-7-9(15)6-10(13(11)17)12(16)8-4-2-1-3-5-8/h1-7,17H
• InChIKey: DAACDYIERDIOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-6-bromo-4-chlorophenol
• IUPAC Traditional name: 2-benzoyl-6-bromo-4-chlorophenol
• Synonyms: (3-Bromo-5-chloro-2-hydroxyphenyl)(phenyl)methanone; 3-Bromo-5-chloro-2-hydroxybenzophenone; 3-Bromo-5-chloro-2-hydroxybenzophenone; 3-溴-5-氯-2-羟基二苯甲酮

Database IDs

• CAS Number: 85346-47-0
• MDL Number: MFCD02682998
• PubChem SID: 24878572; 162040271
• PubChem CID: 689067

CALCULATED PROPERTIES

• Acid pKa: 6.3065805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0894113
• LogD (pH = 7.4): 4.0683994
• Log P: 5.1518307
• Molar Refractivity: 71.042 cm^3
• Polarizability: 27.268755 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 115-119 °C(lit.)

Safety Information

• Storage Warning: Irritant
• 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

• Purity: 97%
• Linear Formula: Br(Cl)(OH)C6H2COC6H5

DETAILS

Sigma Aldrich - 541982

Packaging
5 g in glass bottle