ethyl 3-chloro-4-formylbenzoate

• ChemBase ID: 289144
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: CCOC(=O)c1cc(Cl)c(C=O)cc1
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)Cl)C=O
• InChI: InChI=1S/C10H9ClO3/c1-2-14-10(13)7-3-4-8(6-12)9(11)5-7/h3-6H,2H2,1H3
• InChIKey: YOTMXQXNGDJWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-4-formylbenzoate
• IUPAC Traditional name: ethyl 3-chloro-4-formylbenzoate
• Synonyms: Ethyl 3-chloro-4-formylbenzoate

Database IDs

• CAS Number: 908248-02-2
• PubChem SID: 180674675
• PubChem CID: 70700320

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: 20.42238 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%