1-bromo-3-nitrobenzene

• ChemBase ID: 70380
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1(cc(ccc1)[N+](=O)[O-])Br
• 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-nitrobenzene
• IUPAC Traditional name: 3-bromo-1-nitrobenzene
• Synonyms: 1-Bromo-3-nitrobenzene; 1-Bromo-3-nitrobenzene; 3-Bromonitrobenzene; 3-Bromo-1-nitrobenzene; 3-Nitro-1-bromobenzene; 3-Nitrobromobenzene; 3-Nitrophenyl Bromide; NSC 7084; m-Bromonitrobenzene; m-Nitrobromobenzene; m-Nitrophenyl Bromide; m-BROMONITROBENZENE; 1-Bromo-3-nitrobenzene; 1-溴-3-硝基苯

Database IDs

• CAS Number: 585-79-5
• EC Number: 209-563-9
• MDL Number: MFCD00024298
• Beilstein Number: 2043212
• PubChem SID: 162036100; 24850614
• PubChem CID: 11457

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: 40.0013 cm^3
• Polarizability: 15.1896105 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 51-54°C; 52-55 °C; 54-56°C
• Boiling Point: 256°C
• Flash Point: 110 °C; 113°C; 230 °F
• Density: 1.704

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive
• RTECS: CY9040500
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:22
• Safety Statements: 26-37/39; S:36/37/39
• TSCA Listed: false
• RID/ADR: UN REST

Product Information

• Purity: ≥95.0% (HPLC); 95+%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H4BrNO2

DETAILS

MP Biomedicals - 05207780

MP Biomedicals Rare Chemical collection