3-chloro-5-fluoro-2-propoxybenzaldehyde

• ChemBase ID: 50076
• Molecular Formular: C10H10ClFO2
• Molecular Mass: 216.6366032
• Monoisotopic Mass: 216.03533546
• SMILES: c1(c(c(cc(c1)F)Cl)OCCC)C=O
• Canonical SMILES: CCCOc1c(Cl)cc(cc1C=O)F
• InChI: InChI=1S/C10H10ClFO2/c1-2-3-14-10-7(6-13)4-8(12)5-9(10)11/h4-6H,2-3H2,1H3
• InChIKey: HIOIJVBQFLNSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-2-propoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-5-fluoro-2-propoxybenzaldehyde
• Synonyms: 3-Chloro-5-fluoro-2-propoxybenzaldehyde

Database IDs

• MDL Number: MFCD06246284
• PubChem SID: 162054839
• PubChem CID: 53409733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1541538
• LogD (pH = 7.4): 3.1541538
• Log P: 3.1541538
• Molar Refractivity: 53.399 cm^3
• Polarizability: 20.070713 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false