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

• ChemBase ID: 142043
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: c1ccc(c(c1)/C=C/[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C8H6ClNO2/c9-8-4-2-1-3-7(8)5-6-10(11)12/h1-6H/b6-5+
• InChIKey: QHKJTRDWAZGBLR-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 2-chloro-B-nitrostyrene
• Synonyms: trans-2-Chloro-beta-nitrostyrene; 1-(2-Chlorophenyl)-2-nitroethylene; 2-Chloro-beta-nitrostyrene; 1-(2-氯苯基)-2-硝基乙烯; 2-氯-β-硝基苯乙烯

Database IDs

• CAS Number: 3156-34-1
• MDL Number: MFCD00024820
• Beilstein Number: 2328095
• PubChem SID: 24883176; 162236274
• PubChem CID: 5369313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7406926
• LogD (pH = 7.4): 2.7406926
• Log P: 2.7406926
• Molar Refractivity: 45.8489 cm^3
• Polarizability: 17.648611 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49 °C(lit.); 46-49°C
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50; 36/37/38
• Safety Statements: 26-37; 36/37-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H400; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H4CH=CHNO2

DETAILS

Sigma Aldrich - 642185

Packaging
5 g in glass bottle