5-chloro-2-(pentyloxy)benzaldehyde

• ChemBase ID: 26012
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: c1(c(ccc(c1)Cl)OCCCCC)C=O
• Canonical SMILES: CCCCCOc1ccc(cc1C=O)Cl
• InChI: InChI=1S/C12H15ClO2/c1-2-3-4-7-15-12-6-5-11(13)8-10(12)9-14/h5-6,8-9H,2-4,7H2,1H3
• InChIKey: CHJJJWLNRWOAJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422445
• PubChem SID: 160989319
• PubChem CID: 19619737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9005892
• LogD (pH = 7.4): 3.9005892
• Log P: 3.9005892
• Molar Refractivity: 62.3846 cm^3
• Polarizability: 23.970146 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false