methyl 3-(chloromethyl)-4-methoxybenzoate

• ChemBase ID: 71727
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1cc(c(cc1C(=O)OC)CCl)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)CCl)OC
• InChI: InChI=1S/C10H11ClO3/c1-13-9-4-3-7(10(12)14-2)5-8(9)6-11/h3-5H,6H2,1-2H3
• InChIKey: GGMLVQZGDANIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chloromethyl)-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-(chloromethyl)-4-methoxybenzoate
• Synonyms: Methyl 3-(chloromethyl)-4-methoxybenzoate

Database IDs

• CAS Number: 36755-02-9
• MDL Number: MFCD05864592
• PubChem SID: 162037144
• PubChem CID: 12853097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4062936
• LogD (pH = 7.4): 2.4062936
• Log P: 2.4062936
• Molar Refractivity: 54.4134 cm^3
• Polarizability: 20.968597 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT