5-chloro-2-(2-methylpropoxy)benzaldehyde

• ChemBase ID: 26009
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: c1(c(OCC(C)C)ccc(c1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCC(C)C
• InChI: InChI=1S/C11H13ClO2/c1-8(2)7-14-11-4-3-10(12)5-9(11)6-13/h3-6,8H,7H2,1-2H3
• InChIKey: NPNJQVRTLWNEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-methylpropoxy)benzaldehyde
• IUPAC Traditional name: 5-chloro-2-(2-methylpropoxy)benzaldehyde
• Synonyms: 5-Chloro-2-isobutoxybenzaldehyde

Database IDs

• CAS Number: 27590-77-8
• MDL Number: MFCD03422442
• PubChem SID: 160989316
• PubChem CID: 3573611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3764248
• LogD (pH = 7.4): 3.3764248
• Log P: 3.3764248
• Molar Refractivity: 57.6542 cm^3
• Polarizability: 22.132755 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