methyl 4-chloro-2-methylbenzoate

• ChemBase ID: 798073
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1(C(=O)OC)c(cc(cc1)Cl)C
• Canonical SMILES: COC(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C9H9ClO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,1-2H3
• InChIKey: GWJVBTHDUYTGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-2-methylbenzoate
• IUPAC Traditional name: methyl 4-chloro-2-methylbenzoate
• Synonyms: 4-Chloro-2-methyl-benzoic acid methyl ester

Database IDs

• CAS Number: 99585-12-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.094189
• LogD (pH = 7.4): 3.094189
• Log P: 3.094189
• Molar Refractivity: 47.9293 cm^3
• Polarizability: 18.405308 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%