bis(2H5)ethyl(2H3)aniline

• ChemBase ID: 150995
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1cc(c(c(c1)CC)N)CC
• Canonical SMILES: CCc1cccc(c1N)CC
• InChI: InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3
• InChIKey: FOYHNROGBXVLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^2H₅)ethyl(^2H₃)aniline
• IUPAC Traditional name: bis(^2H₅)ethyl(^2H₃)aniline
• Synonyms: 2,6-Diethylaniline-d15; 2,6-二乙基苯胺-d15

Database IDs

• CAS Number: 285132-89-0
• MDL Number: MFCD01074111
• PubChem SID: 162245154; 24872654
• PubChem CID: 16213513

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.04132
• LogD (pH = 7.4): 3.0600557
• Log P: 3.0602999
• Molar Refractivity: 50.0428 cm^3
• Polarizability: 18.899317 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 243 °C(lit.)
• Flash Point: 115 °C; 239 °F
• Density: 0.966 g/mL at 25 °C
• Refractive Index: n20/D 1.545(lit.)
• Mass Shift: M+15

Safety Information

• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 164.03 by atom % calculation
• Linear Formula: (C2D5)2C6D3ND2

DETAILS

Sigma Aldrich - 491322

Packaging
500 mg in ampule
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.