4-bromo-2-methoxy-1-nitrobenzene

• ChemBase ID: 38379
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1c(cc(c(c1)[N+](=O)[O-])OC)Br
• Canonical SMILES: COc1cc(Br)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3
• InChIKey: DJKPQYBFSAJUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxy-1-nitrobenzene
• IUPAC Traditional name: 4-bromo-2-methoxy-1-nitrobenzene
• Synonyms: 4-Bromo-2-methoxynitrobenzene; 5-Bromo-2-nitroanisole; 4-Bromo-2-methoxy-1-nitrobenzene; 5-Bromo-2-nitrophenyl methyl ether; 5-Bromo-2-nitroanisole; 4-Bromo-2-methoxy-1-nitrobenzene

Database IDs

• CAS Number: 103966-66-1
• MDL Number: MFCD09966092
• PubChem SID: 161001686
• PubChem CID: 11746490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5243113
• LogD (pH = 7.4): 2.5243113
• Log P: 2.5243113
• Molar Refractivity: 47.4687 cm^3
• Polarizability: 17.756289 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C; 90-95 °C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 7/9-22-36/37/39-51
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H6BrNO3

DETAILS

Sigma Aldrich - 728977

Packaging
500 mg in glass bottle