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

• ChemBase ID: 148093
• Molecular Formular: C9H6ClN
• Molecular Mass: 163.60364
• Monoisotopic Mass: 163.01887688
• SMILES: c1cc(ccc1/C=C/C#N)Cl
• Canonical SMILES: N#C/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C9H6ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H
• InChIKey: PPCNBCKABHGVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)prop-2-enenitrile; (2E)-3-(4-chlorophenyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(4-chlorophenyl)prop-2-enenitrile; cinnamonitrile, p-chloro-
• Synonyms: 4-Chlorocinnamonitrile, mixture of cis and trans; (2E)-3-(4-chlorophenyl)acrylonitrile; 4-氯肉桂腈（顺反异构体混合物）

Database IDs

• CAS Number: 28446-72-2
• EC Number: 249-025-0
• MDL Number: MFCD00001932
• PubChem SID: 24848673; 162242270
• PubChem CID: 5371673

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9647465
• LogD (pH = 7.4): 2.9647465
• Log P: 2.9647465
• Molar Refractivity: 46.844 cm^3
• Polarizability: 17.38212 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C; 55-70 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.822

Safety Information

• RTECS: GE1457900
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: ClC6H4CH=CHCN

DETAILS

Sigma Aldrich - 144614

Packaging
10 g in glass bottle