3-(4-chlorophenyl)prop-2-enal

• ChemBase ID: 143426
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: c1cc(ccc1/C=C/C=O)Cl
• Canonical SMILES: O=C/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C9H7ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H
• InChIKey: HONRSHHPFBMLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)prop-2-enal
• IUPAC Traditional name: 3-(4-chlorophenyl)prop-2-enal
• Synonyms: 3-(4-chlorophenyl)prop-2-enal; 4-Chlorocinnamaldehyde

Database IDs

• CAS Number: 49678-02-6
• MDL Number: MFCD00156880
• PubChem SID: 162237646
• PubChem CID: 5924929

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5815146
• LogD (pH = 7.4): 2.5815146
• Log P: 2.5815146
• Molar Refractivity: 46.9393 cm^3
• Polarizability: 17.613232 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-63 °C
• Hydrophobicity(logP): 2.762

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C9H7ClO

DETAILS

Sigma Aldrich - 725722

Packaging
1 g in glass bottle