(1-13C)aniline

• ChemBase ID: 137764
• Molecular Formular: C6H7N
• Molecular Mass: 94.11913484
• Monoisotopic Mass: 94.06120407
• SMILES: c1cc[13c](cc1)N
• Canonical SMILES: N[13c]1ccccc1
• InChI: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i6+1
• InChIKey: PAYRUJLWNCNPSJ-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)aniline
• IUPAC Traditional name: (1-^1^3C)aniline
• Synonyms: Aniline-1-13C; 苯胺-1-13C

Database IDs

• CAS Number: 18960-62-8
• MDL Number: MFCD01075583
• PubChem SID: 162232025; 24872684
• PubChem CID: 16213525

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0882844
• LogD (pH = 7.4): 1.143567
• Log P: 1.1443199
• Molar Refractivity: 30.7584 cm^3
• Polarizability: 11.497764 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -6 °C(lit.)
• Boiling Point: 184 °C(lit.)
• Flash Point: 158 °F; 70 °C
• Density: 1.033 g/mL at 25 °C
• Refractive Index: n20/D 1.586(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1547
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-40-41-43-48/23/24/25-50-68
• Safety Statements: 26-27-36/37/39-45-46-61-63
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H317-H318-H331-H341-H351-H372-H400
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P311
• RID/ADR: UN 1547 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 94.12 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H7N

DETAILS

Sigma Aldrich - 491799

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.