3-[(1,2-13C2)ethynyl]aniline

• ChemBase ID: 134784
• Molecular Formular: C8H7N
• Molecular Mass: 119.13318968
• Monoisotopic Mass: 119.06455891
• SMILES: [13CH]#[13C]c1cccc(c1)N
• Canonical SMILES: [13CH]#[13C]c1cccc(c1)N
• InChI: InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2/i1+1,2+1
• InChIKey: NNKQLUVBPJEUOR-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,2-^1^3C₂)ethynyl]aniline
• IUPAC Traditional name: 3-[(1,2-^1^3C₂)ethynyl]aniline
• Synonyms: 1-(3-Aminophenyl)acetylene-1,2-13C2; 1-(3-氨基苯基)乙炔-1,2-13C2

Database IDs

• CAS Number: 286013-01-2
• MDL Number: MFCD01076583
• PubChem SID: 162229060
• PubChem CID: 71308909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2788833
• LogD (pH = 7.4): 1.2949464
• Log P: 1.2951552
• Molar Refractivity: 35.9307 cm^3
• Polarizability: 14.0712805 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80 °C/2 mmHg(lit.)
• Flash Point: 138.2 °F; 59 °C
• Density: 1.057 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 119.12 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C6H7N

DETAILS

Sigma Aldrich - 579769

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.