2-(4-chlorobenzoyl)-4-fluorophenol

• ChemBase ID: 94480
• Molecular Formular: C13H8ClFO2
• Molecular Mass: 250.6528232
• Monoisotopic Mass: 250.0196854
• SMILES: O=C(c1ccc(cc1)Cl)c1cc(ccc1O)F
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C13H8ClFO2/c14-9-3-1-8(2-4-9)13(17)11-7-10(15)5-6-12(11)16/h1-7,16H
• InChIKey: AYBQWBCUAWOLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzoyl)-4-fluorophenol
• IUPAC Traditional name: 2-(4-chlorobenzoyl)-4-fluorophenol
• Synonyms: 4′-Chloro-5-fluoro-2-hydroxybenzophenone; 4'-Chloro-5-fluoro-2-hydroxybenzophenone 97%; 4′-氯-5-氟-2-羟基苯甲酮

Database IDs

• CAS Number: 62433-26-5
• EC Number: 263-539-2
• MDL Number: MFCD00040948
• PubChem SID: 162081134; 24879666
• PubChem CID: 112841

CALCULATED PROPERTIES

• Acid pKa: 7.890621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5240297
• LogD (pH = 7.4): 4.4051814
• Log P: 4.52578
• Molar Refractivity: 63.6356 cm^3
• Polarizability: 24.147253 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C(lit.); 67-69°C
• Boiling Point: 145-152°C/5mm

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: 96%
• Linear Formula: ClC6H4COC6H3(F)OH