methyl 3-chloro-2-methylbenzoate

• ChemBase ID: 797711
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1(C(=O)OC)c(c(ccc1)Cl)C
• Canonical SMILES: Cc1c(cccc1Cl)C(=O)OC
• InChI: InChI=1S/C9H9ClO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,1-2H3
• InChIKey: LCWKTHHPYGUFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-2-methylbenzoate
• IUPAC Traditional name: methyl 3-chloro-2-methylbenzoate
• Synonyms: 3-Chloro-2-methyl-benzoic acid methyl ester

Database IDs

• CAS Number: 99586-84-2

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: 18.400436 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%