2-(2H3)methyl-1,3-dinitrobenzene

• ChemBase ID: 139685
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3
• InChIKey: XTRDKALNCIHHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-1,3-dinitrobenzene
• IUPAC Traditional name: 2-(^2H₃)methyl-1,3-dinitrobenzene
• Synonyms: 2,6-Dinitrotoluene-(methyl-d3); 2,6-Dinitrotoluene-α,α,α-d3; 2,6-二硝基甲苯-(甲基-d3); 2,6-二硝基甲苯-α,α,α-d3

Database IDs

• CAS Number: 93951-90-7
• MDL Number: MFCD00142848
• PubChem SID: 24874814; 162233933
• PubChem CID: 16213875

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3666356
• LogD (pH = 7.4): 2.3666356
• Log P: 2.3666356
• Molar Refractivity: 45.7486 cm^3
• Polarizability: 16.040169 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-61 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3454
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 45-23/24/25-48/22-52/53-62-68
• Safety Statements: 53-45-61
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H341-H350-H361f-H373-H412
• GHS Precautionary statements: P201-P261-P273-P280-P301 + P310-P311
• RID/ADR: UN 3454 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 185.10 by calculation
• Empirical Formula (Hill Notation): C7D3H3N2O4

DETAILS

Sigma Aldrich - 616478

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.