3-[(E)-2-nitroethenyl]phenol

• ChemBase ID: 140000
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1cc(cc(c1)O)/C=C/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cccc(c1)O
• InChI: InChI=1S/C8H7NO3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H/b5-4+
• InChIKey: DHTXBJQMDPODIB-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-nitroethenyl]phenol
• IUPAC Traditional name: 3-hydroxy-B-nitrostyrene
• Synonyms: 1-Hydroxy-3-(2-nitrovinyl)benzene; 2-(3-Hydroxyphenyl)nitroethene; trans-3-(2-Nitrovinyl)phenol; trans-3-Hydroxy-β-nitrostyrene; 1-羟基-3-(2-硝基乙烯基)苯; 2-(3-羟基苯基)硝基乙烯; 反-3-(2-硝基乙烯基)苯酚; 反-3-羟基-β-硝基苯乙烯

Database IDs

• CAS Number: 3156-44-3
• MDL Number: MFCD01317584
• PubChem SID: 24883043; 162234245
• PubChem CID: 6115582

CALCULATED PROPERTIES

• Acid pKa: 9.351647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8237219
• LogD (pH = 7.4): 1.818984
• Log P: 1.8237827
• Molar Refractivity: 44.0292 cm^3
• Polarizability: 16.370422 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140 °C(lit.)

Safety Information

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

Product Information

• Purity: 96%
• Linear Formula: HOC6H4CH=CHNO2

DETAILS

Sigma Aldrich - 639672

Packaging
5 g in glass bottle