4-chlorophenyl benzoate

• ChemBase ID: 137998
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: c1ccc(cc1)C(=O)Oc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C13H9ClO2/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H
• InChIKey: JKSIXXOEIXUYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl benzoate
• IUPAC Traditional name: 4-chlorophenyl benzoate
• Synonyms: 4-Chlorophenyl benzoate; 苯甲酸-4-氯苯酯

Database IDs

• CAS Number: 2005-08-5
• EC Number: 217-910-0
• MDL Number: MFCD00040854
• PubChem SID: 24872869; 162232257
• PubChem CID: 347761

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.238726
• LogD (pH = 7.4): 4.238726
• Log P: 4.238726
• Molar Refractivity: 62.6657 cm^3
• Polarizability: 24.335741 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: C6H5CO2C6H4Cl