1-bromo-4,5-dimethoxy-2-nitrobenzene

• ChemBase ID: 15983
• Molecular Formular: C8H8BrNO4
• Molecular Mass: 262.05742
• Monoisotopic Mass: 260.96366974
• SMILES: c1(c(cc(c(c1)Br)[N+](=O)[O-])OC)OC
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1OC)Br
• InChI: InChI=1S/C8H8BrNO4/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2/h3-4H,1-2H3
• InChIKey: DGUDEQARXVYDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4,5-dimethoxy-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-4,5-dimethoxy-2-nitrobenzene
• Synonyms: 1-Bromo-4,5-dimethoxy-2-nitrobenzene; 2-Bromo-4,5-dimethoxynitrobenzene; 4-Bromo-5-nitroveratrole; 1-Bromo-4,5-dimethoxy-2-nitrobenzene; 2-溴-4,5-二甲氧基硝基苯; 4-溴-5-硝基藜芦醚; 1-溴-4,5-二甲氧基-2-硝基苯

Database IDs

• CAS Number: 51072-66-3
• EC Number: 256-951-9
• MDL Number: MFCD00047665
• Beilstein Number: 2270367
• PubChem SID: 160979290
• PubChem CID: 170968

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.36664
• LogD (pH = 7.4): 2.36664
• Log P: 2.36664
• Molar Refractivity: 53.9319 cm^3
• Polarizability: 20.325808 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC); 98%; 99%
• Empirical Formula (Hill Notation): C8H8BrNO4

DETAILS

Sigma Aldrich - 689955

Packaging
1, 5 g in glass bottle