5-chloro-2-(oxolan-2-ylmethoxy)benzaldehyde

• ChemBase ID: 285092
• Molecular Formular: C12H13ClO3
• Molecular Mass: 240.68282
• Monoisotopic Mass: 240.05532196
• SMILES: c1(c(OCC2OCCC2)ccc(c1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCC1CCCO1
• InChI: InChI=1S/C12H13ClO3/c13-10-3-4-12(9(6-10)7-14)16-8-11-2-1-5-15-11/h3-4,6-7,11H,1-2,5,8H2
• InChIKey: ZHVPKUKAGOCESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(oxolan-2-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 5-chloro-2-(oxolan-2-ylmethoxy)benzaldehyde
• Synonyms: 5-chloro-2-(oxolan-2-ylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD11177934
• PubChem SID: 180670623
• PubChem CID: 43112122

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5507107
• LogD (pH = 7.4): 2.5507107
• Log P: 2.5507107
• Molar Refractivity: 62.1647 cm^3
• Polarizability: 23.969698 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.894

Product Information

• Purity: 95%