3-chloro-4-ethoxybenzaldehyde

• ChemBase ID: 50071
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1(c(ccc(c1)C=O)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)C=O
• InChI: InChI=1S/C9H9ClO2/c1-2-12-9-4-3-7(6-11)5-8(9)10/h3-6H,2H2,1H3
• InChIKey: ZYDPBMFCTQAEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-ethoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-4-ethoxybenzaldehyde
• Synonyms: 3-Chloro-4-ethoxybenzaldehyde

Database IDs

• CAS Number: 99585-10-1
• MDL Number: MFCD06246171
• PubChem SID: 162054834
• PubChem CID: 4770035

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4889295
• LogD (pH = 7.4): 2.4889295
• Log P: 2.4889295
• Molar Refractivity: 48.6586 cm^3
• Polarizability: 18.486502 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false