2-phenylethan-1-(15N)amine

• ChemBase ID: 136609
• Molecular Formular: C8H11N
• Molecular Mass: 122.1730489
• Monoisotopic Mass: 122.08618425
• SMILES: c1ccc(cc1)CC[15NH2]
• Canonical SMILES: [15NH2]CCc1ccccc1
• InChI: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/i9+1
• InChIKey: BHHGXPLMPWCGHP-QBZHADDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethan-1-(^1^5N)amine
• IUPAC Traditional name: 2-phenylethan(^1^5N)amine
• Synonyms: β-Phenylethylamine-15N; 2-Phenethylamine-15N; 2-Phenylethylamine-15N; Phenethylamine-15N

Database IDs

• MDL Number: MFCD20264900
• PubChem SID: 162230879
• PubChem CID: 71309944

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: 15.517892 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.)
• Flash Point: 177.8 °F; 81 °C
• Density: 0.970 g/mL at 20 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 1
• Risk Statements: 22-34
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 122.15 by atom % calculation
• Linear Formula: C6H5CH2CH215NH2

DETAILS

Sigma Aldrich - 753564

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.