methyl 2-chloro-3,4-dimethoxybenzoate

• ChemBase ID: 79336
• Molecular Formular: C10H11ClO4
• Molecular Mass: 230.64494
• Monoisotopic Mass: 230.03458651
• SMILES: O=C(c1c(c(c(cc1)OC)OC)Cl)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C10H11ClO4/c1-13-7-5-4-6(10(12)15-3)8(11)9(7)14-2/h4-5H,1-3H3
• InChIKey: RYYAHUFRPCBHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-3,4-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-chloro-3,4-dimethoxybenzoate
• Synonyms: methyl 2-chloro-3,4-dimethoxybenzoate

Database IDs

• CAS Number: 175136-01-3
• MDL Number: MFCD00085114
• PubChem SID: 162044099
• PubChem CID: 2774981

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.265425
• LogD (pH = 7.4): 2.265425
• Log P: 2.265425
• Molar Refractivity: 55.8145 cm^3
• Polarizability: 21.786474 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%