2-benzoyl-4-chloro-5-methylphenol

• ChemBase ID: 148718
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: Cc1cc(c(cc1Cl)C(=O)c1ccccc1)O
• Canonical SMILES: Oc1cc(C)c(cc1C(=O)c1ccccc1)Cl
• InChI: InChI=1S/C14H11ClO2/c1-9-7-13(16)11(8-12(9)15)14(17)10-5-3-2-4-6-10/h2-8,16H,1H3
• InChIKey: IOGQACQRFGDUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-chloro-5-methylphenol
• IUPAC Traditional name: 2-benzoyl-4-chloro-5-methylphenol
• Synonyms: 5-Chloro-2-hydroxy-4-methylbenzophenone; 5-氯-2-羟基-4-甲基苄苯酮

Database IDs

• CAS Number: 68751-90-6
• EC Number: 272-140-2
• MDL Number: MFCD00002325
• PubChem SID: 162242893; 24848579
• PubChem CID: 555814

CALCULATED PROPERTIES

• Acid pKa: 7.727058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8939514
• LogD (pH = 7.4): 4.730414
• Log P: 4.8964996
• Molar Refractivity: 68.4604 cm^3
• Polarizability: 26.20207 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-141 °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: ClC6H2(OH)(CH3)COC6H5

DETAILS

Sigma Aldrich - 143332

Packaging
10 g in glass bottle