4-chloro-2-(2-chlorobenzoyl)-5-methylphenol

• ChemBase ID: 75401
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: O=C(c1c(cccc1)Cl)c1cc(c(cc1O)C)Cl
• Canonical SMILES: Oc1cc(C)c(cc1C(=O)c1ccccc1Cl)Cl
• InChI: InChI=1S/C14H10Cl2O2/c1-8-6-13(17)10(7-12(8)16)14(18)9-4-2-3-5-11(9)15/h2-7,17H,1H3
• InChIKey: CPVBZQZTHLHWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2-chlorobenzoyl)-5-methylphenol
• IUPAC Traditional name: 4-chloro-2-(2-chlorobenzoyl)-5-methylphenol
• Synonyms: 2′,5-Dichloro-2-hydroxy-4-methylbenzophenone; 2',5-Dichloro-2-hydroxy-4-methylbenzophenone; 2',5-二氯-2-羟基-4-甲基二苯甲酮

Database IDs

• CAS Number: 263554-77-4
• MDL Number: MFCD02682995
• PubChem SID: 162040319; 24878595
• PubChem CID: 689088

CALCULATED PROPERTIES

• Acid pKa: 7.7003193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4978347
• LogD (pH = 7.4): 5.3258195
• Log P: 5.500544
• Molar Refractivity: 73.2652 cm^3
• Polarizability: 28.103865 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95-98 °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: 98%
• Linear Formula: ClC6H4COC6H2(Cl)(OH)CH3

DETAILS

Sigma Aldrich - 542261

Packaging
5, 25 g in glass bottle