2-benzoyl-4-chlorophenol

• ChemBase ID: 85010
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: O=C(c1cc(ccc1O)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)c1ccccc1)O
• InChI: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H
• InChIKey: OMWSZDODENFLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85-19-8
• EC Number: 201-592-5
• MDL Number: MFCD00020134
• PubChem SID: 162072126; 24892696
• PubChem CID: 6799

CALCULATED PROPERTIES

• Acid pKa: 7.6269307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3798723
• LogD (pH = 7.4): 4.182778
• Log P: 4.383078
• Molar Refractivity: 63.4192 cm^3
• Polarizability: 24.438463 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 99%
• Linear Formula: ClC6H3(OH)COC6H5

DETAILS

Sigma Aldrich - C44702

Packaging
5 g in glass bottle