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

• ChemBase ID: 136599
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1ccc(c(c1)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1ccccc1Br
• InChI: InChI=1S/C6H4BrNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
• InChIKey: ORPVVAKYSXQCJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-nitro(^2H₄)benzene
• IUPAC Traditional name: 1-bromo-2-nitro(^2H₄)benzene
• Synonyms: 1-Bromo-2-nitrobenzene-d4; 2-Bromonitrobenzene-d4; 2-Nitrobromobenzene-d4; 2-Nitrophenyl-d4 Bromide; NSC 403836-d4; 1-Bromo-2-nitrobenze-d4

Database IDs

• CAS Number: 1020720-09-5
• MDL Number: MFCD06658745
• PubChem SID: 162230869
• PubChem CID: 45038460

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: 15.214935 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: Yellow Solid
• Melting Point: 40-41°C; 40-42 °C(lit.)
• Flash Point: 112 °C; 233.6 °F
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3459
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• RID/ADR: UN 3459 6.1/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 205.95 by atom % calculation
• Empirical Formula (Hill Notation): C6D4BrNO2

DETAILS

Sigma Aldrich - 723886

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.