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

• ChemBase ID: 142160
• Molecular Formular: C22H19NO4
• Molecular Mass: 361.39056
• Monoisotopic Mass: 361.13140809
• SMILES: c1ccc(cc1)COc1ccc(cc1OCc1ccccc1)/C=C/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C22H19NO4/c24-23(25)14-13-18-11-12-21(26-16-19-7-3-1-4-8-19)22(15-18)27-17-20-9-5-2-6-10-20/h1-15H,16-17H2/b14-13+
• InChIKey: CHTJRVASYXOBSO-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(benzyloxy)-4-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1,2-bis(benzyloxy)-4-[(E)-2-nitroethenyl]benzene
• Synonyms: 3,4-Dibenzyloxy-trans-β-nitrostyrene; 3,4-二苄氧基-反-β-硝基苯乙烯

Database IDs

• CAS Number: 1699-54-3
• MDL Number: MFCD00192861
• PubChem SID: 24882921; 162236390
• PubChem CID: 5368638

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2609515
• LogD (pH = 7.4): 5.2609515
• Log P: 5.2609515
• Molar Refractivity: 104.1999 cm^3
• Polarizability: 39.95751 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 118-122 °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: 41-50/53
• Safety Statements: 26-36/37/39-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• 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): C22H19NO4

DETAILS

Sigma Aldrich - 638269

Packaging
1 g in glass bottle