(13C)benzene

• ChemBase ID: 145232
• Molecular Formular: C6H6
• Molecular Mass: 79.10449484
• Monoisotopic Mass: 79.05030503
• SMILES: c1cc[13cH]cc1
• Canonical SMILES: [13cH]1ccccc1
• InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1+1
• InChIKey: UHOVQNZJYSORNB-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)benzene
• IUPAC Traditional name: (^1^3C)benzene
• Synonyms: Benzene-13C; 苯-13C1

Database IDs

• CAS Number: 6998-50-1
• MDL Number: MFCD00083902
• PubChem SID: 24872108; 162239441
• PubChem CID: 12208570

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9732459
• LogD (pH = 7.4): 1.9732459
• Log P: 1.9732459
• Molar Refractivity: 26.058 cm^3
• Polarizability: 10.40423 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5.5 °C(lit.)
• Boiling Point: 80 °C(lit.)
• Flash Point: -11 °C; 12.2 °F
• Density: 0.885 g/mL at 25 °C
• Refractive Index: n20/D 1.501(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1114
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 45-46-11-36/38-48/23/24/25-65
• Safety Statements: 53-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H319-H340-H350-H372
• GHS Precautionary statements: P201-P210-P301 + P310-P305 + P351 + P338-P308 + P313-P331
• RID/ADR: UN 1114 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 79.10 by atom % calculation
• Linear Formula: 13CC5H6

DETAILS

Sigma Aldrich - 485632

Packaging
100 mg in ampule
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.