1-bromo-2-nitrobenzene

• ChemBase ID: 92979
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: [N+](=O)(c1c(cccc1)Br)[O-]
• 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-nitrobenzene
• IUPAC Traditional name: O-bromonitrobenzene
• Synonyms: 2-Bromonitrobenzene; 2-Nitrobromobenzene; 1-Bromo-2-nitrobenzene; O-BROMONITROBENZINE; 1-Bromo-2-nitrobenzene; 1-Bromo-2-nitrobenzene; 2-Bromonitrobenzene 98%; 1-溴-2-硝基苯

Database IDs

• CAS Number: 577-19-5
• EC Number: 209-409-0
• MDL Number: MFCD00007045
• Beilstein Number: 2044109
• PubChem SID: 24856557; 24862518; 24850607; 162079677
• PubChem CID: 11341

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: 15.195839 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42 °C; 40-42 °C(lit.); 40-42°C; 40-44°C
• Boiling Point: 261 °C(lit.); 261°C; 261°C
• Flash Point: >110°C; 112 °C; 112°C(233°F); 233.6 °F; 234 °F

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold
• RTECS: CY9040450
• 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; 20/21/22-33-36/37/38
• Safety Statements: 36/37; 9-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H335-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3459 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC); ≥99%; 96%; 98%; 99%
• Grade: purum
• Linear Formula: BrC6H4NO2

DETAILS

MP Biomedicals - 05201784

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 365424

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 17690

Caution
may discolor to yellow on storage