methyl 5-chloro-2-methoxy-3-methylbenzoate

• ChemBase ID: 814637
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(C(=O)OC)c(c(cc(c1)Cl)C)OC
• Canonical SMILES: COC(=O)c1cc(Cl)cc(c1OC)C
• InChI: InChI=1S/C10H11ClO3/c1-6-4-7(11)5-8(9(6)13-2)10(12)14-3/h4-5H,1-3H3
• InChIKey: YDMTVSXHQOWZPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-methoxy-3-methylbenzoate
• IUPAC Traditional name: methyl 5-chloro-2-methoxy-3-methylbenzoate
• Synonyms: methyl 5-chloro-2-methoxy-3-methylbenzoate

Database IDs

• CAS Number: 16220-96-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9365175
• LogD (pH = 7.4): 2.9365175
• Log P: 2.9365175
• Molar Refractivity: 54.3925 cm^3
• Polarizability: 20.943886 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%