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

• ChemBase ID: 75394
• Molecular Formular: C13H8Cl2O2
• Molecular Mass: 267.10742
• Monoisotopic Mass: 265.99013486
• SMILES: O=C(c1c(cccc1)Cl)c1cc(ccc1O)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)c1ccccc1Cl)O
• InChI: InChI=1S/C13H8Cl2O2/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7,16H
• InChIKey: OSXVZDOVYCTYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2-chlorobenzoyl)phenol
• IUPAC Traditional name: 4-chloro-2-(2-chlorobenzoyl)phenol
• Synonyms: 2',5-Dichloro-2-hydroxybenzophenone; 2′,5-Dichloro-2-hydroxybenzophenone; 2′,5-二氯-2-羟基二苯酮

Database IDs

• CAS Number: 61785-35-1
• EC Number: 262-965-6
• MDL Number: MFCD02682994
• PubChem SID: 162040312; 24878594
• PubChem CID: 2735995

CALCULATED PROPERTIES

• Acid pKa: 7.600191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.983714
• LogD (pH = 7.4): 4.7768054
• Log P: 4.987123
• Molar Refractivity: 68.224 cm^3
• Polarizability: 26.344349 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110 °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: ClC6H3(OH)COC6H4Cl

DETAILS

Sigma Aldrich - 542253

Packaging
5, 25 g in glass bottle