2-chloro-3-phenylprop-2-enal

• ChemBase ID: 149371
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: c1ccc(cc1)/C=C(/C=O)\Cl
• Canonical SMILES: O=C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C9H7ClO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H
• InChIKey: SARRRAKOHPKFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-phenylprop-2-enal
• IUPAC Traditional name: 2-chloro-3-phenylprop-2-enal
• Synonyms: α-Chlorocinnamaldehyde; α-氯代肉桂醛

Database IDs

• CAS Number: 18365-42-9
• EC Number: 242-237-4
• MDL Number: MFCD00006967
• PubChem SID: 24849926; 162243538
• PubChem CID: 5899053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3664224
• LogD (pH = 7.4): 2.3664224
• Log P: 2.3664224
• Molar Refractivity: 46.9258 cm^3
• Polarizability: 17.585209 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-22 °C(lit.)
• Boiling Point: 107-108 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.64(lit.)

Safety Information

• RTECS: GD6489990
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-27-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: C6H5CH=C(Cl)CHO

DETAILS

Sigma Aldrich - 161411

Packaging
25 g in poly bottle