ethyl 2-chloro-3,4-dimethoxybenzoate

• ChemBase ID: 79341
• Molecular Formular: C11H13ClO4
• Molecular Mass: 244.67152
• Monoisotopic Mass: 244.05023658
• SMILES: O=C(c1c(c(c(cc1)OC)OC)Cl)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C11H13ClO4/c1-4-16-11(13)7-5-6-8(14-2)10(15-3)9(7)12/h5-6H,4H2,1-3H3
• InChIKey: AXNMDQHZRJDVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175136-04-6
• MDL Number: MFCD00085062
• PubChem SID: 162044104
• PubChem CID: 2774987

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.622233
• LogD (pH = 7.4): 2.622233
• Log P: 2.622233
• Molar Refractivity: 60.5631 cm^3
• Polarizability: 23.611296 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%