1-bromo-4-nitrobenzene

• ChemBase ID: 69532
• 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-nitrobenzene
• IUPAC Traditional name: 4-bromo-1-nitrobenzene
• Synonyms: 1-Bromo-4-nitrobenzene; 4-Bromonitrobenzene; 1-Bromo-4-nitrobenzene; 1-Bromo-4-nitrobenzene; 4-Bromonitrobenzene; p-BROMONITROBENZENE; 1-溴-4-硝基苯

Database IDs

• CAS Number: 586-78-7
• EC Number: 209-583-8
• MDL Number: MFCD00007280
• Beilstein Number: 636964
• PubChem SID: 24850195; 162035258; 24850622
• PubChem CID: 11466

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: 15.189291 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126 °C; 124-126 °C(lit.); 124-126°C; 124-127°C
• Boiling Point: 254-256°C; 255-256 °C(lit.); 255-256°C
• Density: 1.948

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive
• RTECS: CY9040550
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3459; UN3459
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-33-36/37/38; 22; R:22
• Safety Statements: 9-26-36/37; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H331-H302-H312-H315-H319-H335-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3459 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: BrC6H4NO2

DETAILS

MP Biomedicals - 05215736

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 167150

Packaging
5, 25 g in glass bottle