2-(2H3)methyl-6-methylaniline

• ChemBase ID: 136314
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: Cc1cccc(c1N)C
• Canonical SMILES: Cc1cccc(c1N)C
• InChI: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3
• InChIKey: UFFBMTHBGFGIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-6-methylaniline
• IUPAC Traditional name: 2-(^2H₃)methyl-6-methylaniline
• Synonyms: 2,6-Dimethylaniline (2-methyl-d3); 2,6-二甲基苯胺 (2-甲基-d3)

Database IDs

• CAS Number: 343272-28-6
• MDL Number: MFCD16875659
• PubChem SID: 162230584
• PubChem CID: 15620652

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1441185
• LogD (pH = 7.4): 2.1708114
• Log P: 2.1711626
• Molar Refractivity: 40.8408 cm^3
• Polarizability: 15.110624 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10-12 °C(lit.)
• Boiling Point: 214 °C/739 mmHg(lit.)
• Density: 1.01 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1711
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22-37/38-40-51/53
• Safety Statements: 23-25-36/37-61
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H315-H335-H351
• GHS Precautionary statements: P261-P280
• RID/ADR: UN 1711 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 124.17 by atom % calculation
• Empirical Formula (Hill Notation): C8D3H8N

DETAILS

Sigma Aldrich - 717924

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.