3-chloro-6-(cyclopropylmethoxy)-2,4-dimethylbenzaldehyde

• ChemBase ID: 50123
• Molecular Formular: C13H15ClO2
• Molecular Mass: 238.71
• Monoisotopic Mass: 238.0760574
• SMILES: c1(c(c(c(cc1OCC1CC1)C)Cl)C)C=O
• Canonical SMILES: O=Cc1c(OCC2CC2)cc(c(c1C)Cl)C
• InChI: InChI=1S/C13H15ClO2/c1-8-5-12(16-7-10-3-4-10)11(6-15)9(2)13(8)14/h5-6,10H,3-4,7H2,1-2H3
• InChIKey: QDOSMLQKCUADOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(cyclopropylmethoxy)-2,4-dimethylbenzaldehyde
• IUPAC Traditional name: 3-chloro-6-(cyclopropylmethoxy)-2,4-dimethylbenzaldehyde
• Synonyms: 3-Chloro-6-(cyclopropylmethoxy)-2,4-dimethylbenzaldehyde

Database IDs

• MDL Number: MFCD06246138
• PubChem SID: 162054886
• PubChem CID: 53409735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9395416
• LogD (pH = 7.4): 3.9395416
• Log P: 3.9395416
• Molar Refractivity: 65.9344 cm^3
• Polarizability: 24.933794 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