2,3-dimethyl-2,3-dinitrobutane

• ChemBase ID: 127175
• Molecular Formular: C6H12N2O4
• Molecular Mass: 176.17048
• Monoisotopic Mass: 176.07970687
• SMILES: CC(C)(C(C)(C)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CC(C([N+](=O)[O-])(C)C)([N+](=O)[O-])C
• InChI: InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3
• InChIKey: DWCLXOREGBLXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-2,3-dinitrobutane
• IUPAC Traditional name: dmdnb
• Synonyms: 2,3-Dimethyl-2,3-dinitro-n-butane; DMDNe; DMNB; DMDNB; 2,3-Dimethyl-2,3-dinitrobutane; 2,3-二甲基-2,3-二硝基丁烷

Database IDs

• CAS Number: 3964-18-9
• EC Number: 223-569-9
• MDL Number: MFCD00007392
• PubChem SID: 162221497; 24849607
• PubChem CID: 77577
• Chemspider ID: 69982
• Wikipedia Title: DMDNB

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2618477
• LogD (pH = 7.4): 1.2618477
• Log P: 1.2618477
• Molar Refractivity: 41.3202 cm^3
• Polarizability: 15.7718935 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-214 °C; 214-215 °C (dec.)(lit.)

Safety Information

• RTECS: EJ9943333
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C(NO2)C(CH3)2NO2

DETAILS

Sigma Aldrich - 156345

Packaging
10, 50 g in poly bottle