(4-chlorophenyl)methyl benzoate

• ChemBase ID: 139999
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: c1ccc(cc1)C(=O)OCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C14H11ClO2/c15-13-8-6-11(7-9-13)10-17-14(16)12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: ARLTXMAKDGVKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)methyl benzoate
• IUPAC Traditional name: (4-chlorophenyl)methyl benzoate
• Synonyms: 4-Chlorobenzyl benzoate; 4-氯苄基苯甲酸酯

Database IDs

• CAS Number: 20386-93-0
• MDL Number: MFCD00028690
• PubChem SID: 162234244; 24879733
• PubChem CID: 74823

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3052406
• LogD (pH = 7.4): 4.3052406
• Log P: 4.3052406
• Molar Refractivity: 67.5007 cm^3
• Polarizability: 26.195969 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: C6H5CO2CH2C6H4Cl

DETAILS

Sigma Aldrich - 558273

Packaging
5 g in glass bottle