2-phenyl(2H4)ethan-1-amine

• ChemBase ID: 134927
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: C(c1ccccc1)CN
• Canonical SMILES: NCCc1ccccc1
• InChI: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
• InChIKey: BHHGXPLMPWCGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl(^2H₄)ethan-1-amine
• IUPAC Traditional name: 2-phenyl(^2H₄)ethanamine
• Synonyms: Phenethyl-1,1,2,2-d4-amine; 苯乙胺-1,1,2,2-d4

Database IDs

• MDL Number: MFCD00190499
• PubChem SID: 162229202
• PubChem CID: 159127

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6221586
• LogD (pH = 7.4): -0.9164991
• Log P: 1.3876754
• Molar Refractivity: 39.2864 cm^3
• Polarizability: 15.601498 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197-200 °C(lit.)
• Density: 0.993 g/mL at 25 °C
• Mass Shift: M+4

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 125.13 by atom % calculation
• Linear Formula: C6H5CD2CD2NH2

DETAILS

Sigma Aldrich - 615897

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.