3-chloro-4-(prop-2-en-1-yloxy)benzaldehyde

• ChemBase ID: 268893
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: c1(c(ccc(c1)C=O)OCC=C)Cl
• Canonical SMILES: C=CCOc1ccc(cc1Cl)C=O
• InChI: InChI=1S/C10H9ClO2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h2-4,6-7H,1,5H2
• InChIKey: KMFXGBKTGDWRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(prop-2-en-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3-chloro-4-(prop-2-en-1-yloxy)benzaldehyde
• Synonyms: 3-chloro-4-(prop-2-en-1-yloxy)benzaldehyde; 4-(allyloxy)-3-chlorobenzaldehyde

Database IDs

• CAS Number: 58236-91-2
• MDL Number: MFCD07432493
• PubChem SID: 164324803
• PubChem CID: 4770036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8633714
• LogD (pH = 7.4): 2.8633714
• Log P: 2.8633714
• Molar Refractivity: 53.0727 cm^3
• Polarizability: 20.075155 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.073

Product Information

• Purity: 95%