5-bromo-2-methyl-1,3-dinitrobenzene

• ChemBase ID: 22221
• Molecular Formular: C7H5BrN2O4
• Molecular Mass: 261.0296
• Monoisotopic Mass: 259.94326865
• SMILES: c1(c(cc(cc1[N+](=O)[O-])Br)[N+](=O)[O-])C
• Canonical SMILES: Brc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H5BrN2O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,1H3
• InChIKey: UOGCLPDKGPPDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-1,3-dinitrobenzene
• IUPAC Traditional name: 5-bromo-2-methyl-1,3-dinitrobenzene
• Synonyms: 5-Bromo-1,3-dinitro-2-methylbenzene; 4-Bromo-2,6-dinitrotoluene; 4-Bromo-2,6-dinitrotoluene; 4-溴-2,6-二硝基甲苯

Database IDs

• CAS Number: 95192-64-6
• MDL Number: MFCD07357280
• PubChem SID: 160985528
• PubChem CID: 13443186

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1353881
• LogD (pH = 7.4): 3.1353881
• Log P: 3.1353881
• Molar Refractivity: 51.363 cm^3
• Polarizability: 19.05569 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88°C; 86-88°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%