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

• ChemBase ID: 50146
• Molecular Formular: C12H13ClO2
• Molecular Mass: 224.68342
• Monoisotopic Mass: 224.06040734
• SMILES: c1(c(c(cc(c1)C)Cl)OCC1CC1)C=O
• Canonical SMILES: O=Cc1cc(C)cc(c1OCC1CC1)Cl
• InChI: InChI=1S/C12H13ClO2/c1-8-4-10(6-14)12(11(13)5-8)15-7-9-2-3-9/h4-6,9H,2-3,7H2,1H3
• InChIKey: DXMCKDJTARGOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06246153
• PubChem SID: 162054909
• PubChem CID: 53409725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4261203
• LogD (pH = 7.4): 3.4261203
• Log P: 3.4261203
• Molar Refractivity: 60.8932 cm^3
• Polarizability: 23.19852 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