2-bromo-4-chloro-6-(2-chlorobenzoyl)phenol

• ChemBase ID: 75366
• Molecular Formular: C13H7BrCl2O2
• Molecular Mass: 346.00348
• Monoisotopic Mass: 343.90064682
• SMILES: Clc1c(cccc1)C(=O)c1cc(cc(c1O)Br)Cl
• Canonical SMILES: Clc1cc(Br)c(c(c1)C(=O)c1ccccc1Cl)O
• InChI: InChI=1S/C13H7BrCl2O2/c14-10-6-7(15)5-9(13(10)18)12(17)8-3-1-2-4-11(8)16/h1-6,18H
• InChIKey: YDOASFSKJSZNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chloro-6-(2-chlorobenzoyl)phenol
• IUPAC Traditional name: 2-bromo-4-chloro-6-(2-chlorobenzoyl)phenol
• Synonyms: 3-Bromo-2',5-dichloro-2-hydroxybenzophenone; 3-Bromo-2′,5-dichloro-2-hydroxybenzophenone; 3-溴-2′,5-二氯-2-羟基二苯甲酮

Database IDs

• CAS Number: 332104-57-1
• MDL Number: MFCD02683002
• PubChem SID: 24878571; 162040284
• PubChem CID: 689070

CALCULATED PROPERTIES

• Acid pKa: 6.280268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.689847
• LogD (pH = 7.4): 4.6508155
• Log P: 5.7558756
• Molar Refractivity: 75.8468 cm^3
• Polarizability: 29.241592 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 83-86 °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

• Linear Formula: BrC6H2(Cl)(OH)COC6H4Cl

DETAILS

Sigma Aldrich - 541974

Packaging
5 g in glass bottle