4-(2-chloroethoxy)benzaldehyde

• ChemBase ID: 74743
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: O=Cc1ccc(cc1)OCCCl
• Canonical SMILES: ClCCOc1ccc(cc1)C=O
• InChI: InChI=1S/C9H9ClO2/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,7H,5-6H2
• InChIKey: HBHHMVNKQWECIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethoxy)benzaldehyde
• IUPAC Traditional name: 4-(2-chloroethoxy)benzaldehyde
• Synonyms: 4-(2-Chloroethoxy)benzaldehyde

Database IDs

• CAS Number: 54373-15-8
• MDL Number: MFCD00043699
• PubChem SID: 162039661
• PubChem CID: 143156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1925666
• LogD (pH = 7.4): 2.1925666
• Log P: 2.1925666
• Molar Refractivity: 48.4485 cm^3
• Polarizability: 18.419582 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%