methyl 4-chloro-2-methoxybenzoate

• ChemBase ID: 75769
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: Clc1cc(c(cc1)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1ccc(cc1OC)Cl
• InChI: InChI=1S/C9H9ClO3/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5H,1-2H3
• InChIKey: UTEXPQWKBMXWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-2-methoxybenzoate
• IUPAC Traditional name: methyl 4-chloro-2-methoxybenzoate
• Synonyms: Methyl 4-chloro-2-methoxybenzoate

Database IDs

• CAS Number: 78955-90-5
• MDL Number: MFCD09800922
• PubChem SID: 162040687
• PubChem CID: 327084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4230962
• LogD (pH = 7.4): 2.4230962
• Log P: 2.4230962
• Molar Refractivity: 49.3513 cm^3
• Polarizability: 19.200687 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant