1-bromo-3-nitro(2H4)benzene

• ChemBase ID: 162909
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1ccc(cc1Br)[N+](=O)[O-]
• Canonical SMILES: Brc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
• InChIKey: FWIROFMBWVMWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-nitro(^2H₄)benzene
• IUPAC Traditional name: 1-bromo-3-nitro(^2H₄)benzene
• Synonyms: 1-Bromo-3-nitrobenzene-d4; 3-Bromo-1-nitrobenzene-d4; 3-Nitro-1-bromobenzene-d4; 3-Nitrobromobenzene-d4; 3-Nitrophenyl-d4 Bromide; NSC 7084-d4; m-Bromonitrobenzene-d4; m-Nitrobromobenzene-d4; m-Nitrophenyl-d4 Bromide; 3-Bromonitrobenzene-d4

Database IDs

• PubChem SID: 162257044
• PubChem CID: 71314248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6819825
• LogD (pH = 7.4): 2.6819825
• Log P: 2.6819825
• Molar Refractivity: 41.0055 cm^3
• Polarizability: 15.211853 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-white Crystalline Solid