1-(4-chlorophenyl)-2-hydroxy-2-phenylethan-1-one

• ChemBase ID: 142178
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: c1ccc(cc1)C(C(=O)c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)C(c1ccccc1)O
• InChI: InChI=1S/C14H11ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9,13,16H
• InChIKey: XYUKKJIDPMMCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-hydroxy-2-phenylethan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-hydroxy-2-phenylethanone
• Synonyms: 1-(4-Chlorophenyl)-2-hydroxy-2-phenylethanone; 4-Chlorobenzoin; 1-(4-氯苯基)-2-羟基-2-苯乙酮

Database IDs

• CAS Number: 39774-18-0
• MDL Number: MFCD00090148
• PubChem SID: 24883521; 162236408
• PubChem CID: 13548305

CALCULATED PROPERTIES

• Acid pKa: 12.612181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2541194
• LogD (pH = 7.4): 3.2541168
• Log P: 3.2541194
• Molar Refractivity: 67.3257 cm^3
• Polarizability: 26.134136 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-93 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H4COCH(OH)C6H5

DETAILS

Sigma Aldrich - 647276

Packaging
5 g in glass bottle