1-bromo-4-nitro(2H4)benzene

• ChemBase ID: 162908
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1(ccc(cc1)[N+](=O)[O-])Br
• Canonical SMILES: Brc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
• InChIKey: ZDFBKZUDCQQKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-nitro(^2H₄)benzene
• IUPAC Traditional name: 1-bromo-4-nitro(^2H₄)benzene
• Synonyms: 4-Bromonitrobenzene-d4; 4-Nitrobromobenzene-d4; 4-Nitrophenyl Bromide-d4; NSC 3526-d4; 1-Bromo-4-nitrobenzene-d4

Database IDs

• CAS Number: 350820-19-8
• PubChem SID: 162257043
• PubChem CID: 45038461

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: 15.210964 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 128-129°C