2-phenyl(1,2-13C2)ethan-1-amine

• ChemBase ID: 134740
• Molecular Formular: C8H11N
• Molecular Mass: 123.16494968
• Monoisotopic Mass: 123.09585903
• SMILES: c1ccc(cc1)[13CH2][13CH2]N
• Canonical SMILES: N[13CH2][13CH2]c1ccccc1
• InChI: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/i6+1,7+1
• InChIKey: BHHGXPLMPWCGHP-AKZCFXPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl(1,2-^1^3C₂)ethan-1-amine
• IUPAC Traditional name: 2-phenyl(1,2-^1^3C₂)ethanamine
• Synonyms: Phenethyl-1,2-13C2-amine; 苯乙胺-1,2-13C2

Database IDs

• CAS Number: 287100-60-1
• MDL Number: MFCD00084047
• PubChem SID: 162229016
• PubChem CID: 71308892

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: 0.978 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2922
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-35-52
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2922 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 123.16 by atom % calculation
• Linear Formula: C6H513CH213CH2NH2

DETAILS

Sigma Aldrich - 590886

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.