4-bromo-1-methoxy-2-(2-nitroethenyl)benzene

• ChemBase ID: 85419
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: [N+](=O)(/C=C/c1c(ccc(c1)Br)OC)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cc(Br)ccc1OC
• InChI: InChI=1S/C9H8BrNO3/c1-14-9-3-2-8(10)6-7(9)4-5-11(12)13/h2-6H,1H3
• InChIKey: IAHCHTBHTXVKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methoxy-2-(2-nitroethenyl)benzene; 4-bromo-1-methoxy-2-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 4-bromo-1-methoxy-2-(2-nitroethenyl)benzene; 4-bromo-1-methoxy-2-[(E)-2-nitroethenyl]benzene
• Synonyms: 5-Bromo-2-methoxy-beta-nitrostyrene; 4-bromo-1-methoxy-2-(2-nitrovinyl)benzene; 5-溴-2-甲氧基-β-硝基苯乙烯

Database IDs

• CAS Number: 175205-14-8
• MDL Number: MFCD00068087
• PubChem SID: 162072535
• PubChem CID: 5358770

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7384293
• LogD (pH = 7.4): 2.7384293
• Log P: 2.7384293
• Molar Refractivity: 56.1343 cm^3
• Polarizability: 21.193233 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%