methyl 2-(4-chlorophenyl)acetate

• ChemBase ID: 88812
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: O(C(=O)Cc1ccc(cc1)Cl)C
• Canonical SMILES: COC(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
• InChIKey: WWIYGBWRUXQDND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-chlorophenyl)acetate
• IUPAC Traditional name: methyl 2-(4-chlorophenyl)acetate
• Synonyms: 4-Chlorophenylacetic acid methyl ester; Methyl 4-chlorophenylacetate 99%; Methyl 4-chlorophenylacetate

Database IDs

• CAS Number: 52449-43-1
• MDL Number: MFCD00032743
• PubChem SID: 162075717
• PubChem CID: 104196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3609328
• LogD (pH = 7.4): 2.3609328
• Log P: 2.3609328
• Molar Refractivity: 46.9395 cm^3
• Polarizability: 18.496365 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C/8mm
• Density: 1.200

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 98%