ethyl 2-chloro-6-formylbenzoate

• ChemBase ID: 797862
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: c1(C(=O)OCC)c(cccc1C=O)Cl
• Canonical SMILES: CCOC(=O)c1c(Cl)cccc1C=O
• InChI: InChI=1S/C10H9ClO3/c1-2-14-10(13)9-7(6-12)4-3-5-8(9)11/h3-6H,2H2,1H3
• InChIKey: WREPGMMEKDOQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-6-formylbenzoate
• IUPAC Traditional name: ethyl 2-chloro-6-formylbenzoate
• Synonyms: 2-Chloro-6-formyl-benzoic acid ethyl ester

Database IDs

• CAS Number: 1049677-64-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6500778
• LogD (pH = 7.4): 2.6500778
• Log P: 2.6500778
• Molar Refractivity: 54.2207 cm^3
• Polarizability: 20.429281 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%