methyl 2-(3-chlorophenyl)acetate

• ChemBase ID: 294309
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: O=C(OC)Cc1cccc(Cl)c1
• Canonical SMILES: COC(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C9H9ClO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
• InChIKey: HTBBVKFFDDQVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-chlorophenyl)acetate
• IUPAC Traditional name: methyl 2-(3-chlorophenyl)acetate
• Synonyms: Methyl 2-(3-chlorophenyl)acetate

Database IDs

• CAS Number: 53088-68-9
• MDL Number: MFCD00800679
• PubChem SID: 180679840
• PubChem CID: 2733544

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: 18.496862 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%