2-(2-chlorobenzoyl)-4-methylphenol

• ChemBase ID: 75386
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: O=C(c1c(cccc1)Cl)c1cc(ccc1O)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)c1ccccc1Cl)O
• InChI: InChI=1S/C14H11ClO2/c1-9-6-7-13(16)11(8-9)14(17)10-4-2-3-5-12(10)15/h2-8,16H,1H3
• InChIKey: BXAARESMPHIJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6280-52-0
• MDL Number: MFCD02682993
• PubChem SID: 162040304; 24878573
• PubChem CID: 223480

CALCULATED PROPERTIES

• Acid pKa: 8.490028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8960586
• LogD (pH = 7.4): 4.862803
• Log P: 4.8964996
• Molar Refractivity: 68.4604 cm^3
• Polarizability: 26.222235 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78 °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: ClCH6H4COC6H3(OH)CH3

DETAILS

Sigma Aldrich - 541990

Packaging
25 g in glass bottle