3-chloro-2-(cyclopropylmethoxy)-5-fluorobenzaldehyde

• ChemBase ID: 50080
• Molecular Formular: C11H10ClFO2
• Molecular Mass: 228.6473032
• Monoisotopic Mass: 228.03533546
• SMILES: c1(c(c(cc(c1)F)Cl)OCC1CC1)C=O
• Canonical SMILES: O=Cc1cc(F)cc(c1OCC1CC1)Cl
• InChI: InChI=1S/C11H10ClFO2/c12-10-4-9(13)3-8(5-14)11(10)15-6-7-1-2-7/h3-5,7H,1-2,6H2
• InChIKey: BQAAPKHKVBWNIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(cyclopropylmethoxy)-5-fluorobenzaldehyde
• IUPAC Traditional name: 3-chloro-2-(cyclopropylmethoxy)-5-fluorobenzaldehyde
• Synonyms: 3-Chloro-2-(cyclopropylmethoxy)-5-fluorobenzaldehyde

Database IDs

• MDL Number: MFCD06246144
• PubChem SID: 162054843
• PubChem CID: 53409724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0554008
• LogD (pH = 7.4): 3.0554008
• Log P: 3.0554008
• Molar Refractivity: 56.0684 cm^3
• Polarizability: 21.186632 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