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

• ChemBase ID: 7000
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1(ccc(cc1)O)/C=C/[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(cc1)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,10H/b6-5+
• InChIKey: CTJKRKMPTRJAIT-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-nitroethenyl]phenol
• IUPAC Traditional name: 4-hydroxy-B-nitrostyrene
• Synonyms: 4-Hydroxy-β-nitrostyrene; 4-(2-Nitrovinyl)phenol; 1-Hydroxy-4-(2-nitrovinyl)benzene; 2-(4-Hydroxyphenyl)nitroethene; trans-4-(2-Nitrovinyl)phenol; trans-4-Hydroxy-β-nitrostyrene; 1-羟基-4-(2-硝基乙烯基)苯; 2-(4-羟基苯基)硝基乙烯; 反-4-(2-硝基乙烯基)苯酚; 反-4-羟基-β-硝基苯乙烯

Database IDs

• CAS Number: 3179-08-6; 22568-49-6
• MDL Number: MFCD00060551
• PubChem SID: 160970307; 24883050
• PubChem CID: 638437

CALCULATED PROPERTIES

• Acid pKa: 8.475974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8326267
• LogD (pH = 7.4): 1.798294
• Log P: 1.8330827
• Molar Refractivity: 43.025 cm^3
• Polarizability: 16.369694 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171 °C(lit.); 171-173°C

Safety Information

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

Pharmacology Properties

• Gene Information: human ... EGFR(1956)

Product Information

• Purity: 95+%; 97%
• Linear Formula: HOC6H4CH=CHNO2

DETAILS

Sigma Aldrich - 639729

Packaging
1 g in glass bottle