(4-chlorophenyl)methyl acetate

• ChemBase ID: 144639
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: CC(=O)OCc1ccc(cc1)Cl
• Canonical SMILES: CC(=O)OCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO2/c1-7(11)12-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
• InChIKey: MAGQINDMZBNWLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)methyl acetate
• IUPAC Traditional name: P-chlorobenzyl acetate
• Synonyms: 4-Chlorobenzyl acetate; P-氯苯乙酸乙酯

Database IDs

• CAS Number: 5406-33-7
• EC Number: 226-464-6
• MDL Number: MFCD00027406
• PubChem SID: 24879521; 162238851
• PubChem CID: 79407

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2510662
• LogD (pH = 7.4): 2.2510662
• Log P: 2.2510662
• Molar Refractivity: 46.8302 cm^3
• Polarizability: 18.49389 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-81 °C/1 mmHg(lit.)
• Density: 1.169 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5200(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H4CH2OCOCH3

DETAILS

Sigma Aldrich - 556122

Packaging
5, 25 g in glass bottle