1-bromo-2,4-dinitrobenzene

• ChemBase ID: 107046
• Molecular Formular: C6H3BrN2O4
• Molecular Mass: 247.00302
• Monoisotopic Mass: 245.92761859
• SMILES: [O-][N+](=O)c1ccc(Br)c(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
• InChIKey: PBOPJYORIDJAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,4-dinitrobenzene
• IUPAC Traditional name: DNBB
• Synonyms: 1-Bromo-2,4-dinitrobenzene; 1-BROMO-2,4-DINITROBENZENE; 2,4-Dinitrobromobenzene; 1-溴-2,4-二硝基苯

Database IDs

• CAS Number: 584-48-5
• EC Number: 209-539-8
• MDL Number: MFCD00041873
• PubChem SID: 24855865; 162094538
• PubChem CID: 11441

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6219668
• LogD (pH = 7.4): 2.6219668
• Log P: 2.6219668
• Molar Refractivity: 46.3218 cm^3
• Polarizability: 17.352026 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.221067

PROPERTIES

Physical Property

• Melting Point: 70-73°C; 71-73 °C(lit.)

Safety Information

• RTECS: CY9021500
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: 3077; UN3459
• German water hazard class: 3
• Hazard Class: 6.1; 9
• Packing Group: 3; III
• Risk Statements: 21/22-36/37/38-43; 43; R:34
• Safety Statements: 26-36/37; 36/37; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H317-H335; H315-H317-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H3(NO2)2

DETAILS

MP Biomedicals - 05202344

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 262226

Packaging
25, 100 g in glass bottle