2-methoxy-4-(2-nitroethenyl)phenol

• ChemBase ID: 84094
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(/C=C/c1cc(c(cc1)O)OC)[O-]
• Canonical SMILES: COc1cc(ccc1O)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-14-9-6-7(2-3-8(9)11)4-5-10(12)13/h2-6,11H,1H3
• InChIKey: XVXCSPJSXIUNQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(2-nitroethenyl)phenol; 2-methoxy-4-[(E)-2-nitroethenyl]phenol
• IUPAC Traditional name: 2-methoxy-4-(2-nitroethenyl)phenol; β-nitro-4-OH-3-methoxystyrene
• Synonyms: trans-4-Hydroxy-3-methoxy-beta-nitrostyrene; 2-Hydroxy-5-[(E)-2-nitroethenyl]anisole; 2-Methoxy-4-[(E)-2-nitrovinyl]phenol 98%; trans-2-Methoxy-4-(2-nitrovinyl)phenol; trans-4-Hydroxy-3-methoxy-β-nitrostyrene; 反式-2-甲氧基-4-(2-硝基乙烯基)苯酚; 2-甲氧基-4-(2-硝基乙烯)酚

Database IDs

• CAS Number: 6178-42-3
• MDL Number: MFCD00024827
• PubChem SID: 24862279; 162071210
• PubChem CID: 638439

CALCULATED PROPERTIES

• Acid pKa: 8.991956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6659725
• LogD (pH = 7.4): 1.6552135
• Log P: 1.6661115
• Molar Refractivity: 50.4924 cm^3
• Polarizability: 18.918621 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170 °C(lit.); 168-170°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

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

Product Information

• Purity: 98%
• Linear Formula: CH3OC6H3(CH=CHNO2)OH

DETAILS

Sigma Aldrich - 361917

Packaging
25 g in glass bottle