1,3-bis(2H3)methyl-2-nitrobenzene

• ChemBase ID: 134908
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: Cc1cccc(c1[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1c(C)cccc1C
• InChI: InChI=1S/C8H9NO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3
• InChIKey: HDFQKJQEWGVKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(^2H₃)methyl-2-nitrobenzene
• IUPAC Traditional name: 1,3-bis(^2H₃)methyl-2-nitrobenzene
• Synonyms: 2,6-Dimethyl-d6-nitrobenzene; 2,6-二甲基-d6-硝基苯

Database IDs

• PubChem SID: 162229184; 24874810
• PubChem CID: 16213873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9400728
• LogD (pH = 7.4): 2.9400728
• Log P: 2.9400728
• Molar Refractivity: 43.4651 cm^3
• Polarizability: 15.871314 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14-16 °C(lit.)
• Boiling Point: 225 °C
• Flash Point: 188.6 °F; 87 °C
• Density: 1.153 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 1665
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 51/53
• Safety Statements: 61
• RID/ADR: UN 1665 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 157.08 by atom % calculation
• Empirical Formula (Hill Notation): C8D6H3NO2

DETAILS

Sigma Aldrich - 616346

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.