1-(benzyloxy)-4-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 141890
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: c1ccc(cc1)COc1ccc(cc1)/C=C/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C15H13NO3/c17-16(18)11-10-13-6-8-15(9-7-13)19-12-14-4-2-1-3-5-14/h1-11H,12H2/b11-10+
• InChIKey: MSDHJAWQEZOXGV-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1-(benzyloxy)-4-[(E)-2-nitroethenyl]benzene
• Synonyms: 4-Benzyloxy-trans-β-nitrostyrene; 4-苄氧基-反式-β-硝基苯乙烯

Database IDs

• CAS Number: 2982-55-0
• MDL Number: MFCD00110753
• PubChem SID: 162236123; 24882919
• PubChem CID: 5702926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.69415
• LogD (pH = 7.4): 3.69415
• Log P: 3.69415
• Molar Refractivity: 73.1241 cm^3
• Polarizability: 27.84495 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-51/53
• Safety Statements: 26-36/37/39-61
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H13NO3

DETAILS

Sigma Aldrich - 638242

Packaging
1, 5 g in glass bottle