1-chloro-4-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 52998
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: c1(ccc(cc1)/C=C/[N+](=O)[O-])Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H/b6-5+
• InChIKey: GLJATYFHELDGEA-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[(E)-2-nitroethenyl]benzene; 1-chloro-4-(2-nitroethenyl)benzene
• IUPAC Traditional name: 4-chloro B-nitrostyrene
• Synonyms: (E)-1-Chloro-4-(2-nitrovinyl)benzene; 1-chloro-4-[(E)-2-nitroethenyl]benzene; 1-(4-Chlorophenyl)-2-nitroethene; trans-4-Chloro-β-nitrostyrene; 反-4-氯-β-硝基苯乙烯

Database IDs

• CAS Number: 706-07-0
• MDL Number: MFCD00024825
• PubChem SID: 24883175; 162057761
• PubChem CID: 5354182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7313926
• LogD (pH = 7.4): 2.7313926
• Log P: 2.7313926
• Molar Refractivity: 46.8531 cm^3
• Polarizability: 17.641493 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C(lit.); 259 - 261°C
• Hydrophobicity(logP): 2.932

Safety Information

• Storage Warning: IRRITANT
• RTECS: WL4200500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H334
• GHS Precautionary statements: P261-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: ClC6H4CH=CHNO2

DETAILS

Sigma Aldrich - 642177

Packaging
5 g in glass bottle