4-bromo-2-(2-chlorobenzoyl)phenol

• ChemBase ID: 75358
• Molecular Formular: C13H8BrClO2
• Molecular Mass: 311.55842
• Monoisotopic Mass: 309.93961918
• SMILES: O=C(c1c(cccc1)Cl)c1cc(ccc1O)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)c1ccccc1Cl)O
• InChI: InChI=1S/C13H8BrClO2/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7,16H
• InChIKey: JTYCQJZUXZTAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(2-chlorobenzoyl)phenol
• IUPAC Traditional name: 4-bromo-2-(2-chlorobenzoyl)phenol
• Synonyms: (5-Bromo-2-hydroxyphenyl)(2-chlorophenyl)methanone; 5-Bromo-2'-chloro-2-hydroxybenzophenone; 5-Bromo-2′-chloro-2-hydroxybenzophenone; 5-溴-2′-氯-2-羟基二苯甲酮

Database IDs

• CAS Number: 332104-54-8
• MDL Number: MFCD02682999
• PubChem SID: 162040276; 24878570
• PubChem CID: 689068

CALCULATED PROPERTIES

• Acid pKa: 7.7012143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.149127
• LogD (pH = 7.4): 4.9774013
• Log P: 5.1518307
• Molar Refractivity: 71.042 cm^3
• Polarizability: 27.278349 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 104-108 °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(OH)C6H3COC6H4Cl

DETAILS

Sigma Aldrich - 541966

Packaging
5, 25 g in glass bottle