1-chloro-3-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 142046
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: c1cc(cc(c1)Cl)/C=C/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cccc(c1)Cl
• InChI: InChI=1S/C8H6ClNO2/c9-8-3-1-2-7(6-8)4-5-10(11)12/h1-6H/b5-4+
• InChIKey: GXQRAWTWDNHGBS-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 3-chloro-B-nitrostyrene
• Synonyms: trans-3-Chloro-β-nitrostyrene; Trans-1-Chloro-3-(2-nitro-vinyl)-benzene; 反式-1-(3-氯苯基)-2-硝基乙烯

Database IDs

• CAS Number: 37888-03-2
• MDL Number: MFCD00175518
• PubChem SID: 24883177; 162236277
• PubChem CID: 5702314

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: 17.642405 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 642193

Packaging
5 g in glass bottle