1-(13C)methyl(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 139773
• Molecular Formular: C7H8
• Molecular Mass: 99.08700387
• Monoisotopic Mass: 99.08608412
• SMILES: [13CH3][13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: [13CH3][13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: YXFVVABEGXRONW-BNUYUSEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^1^3C)methyl(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-(^1^3C)methyl(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: Methylbenzene-13C7; Toluene-13C7; 甲基苯-13C7; 甲苯-13C7

Database IDs

• CAS Number: 287399-36-4
• MDL Number: MFCD00190369
• PubChem SID: 162234021
• PubChem CID: 71310327

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4866672
• LogD (pH = 7.4): 2.4866672
• Log P: 2.4866672
• Molar Refractivity: 31.0992 cm^3
• Polarizability: 12.165111 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -93 °C(lit.)
• Boiling Point: 110 °C(lit.)
• Flash Point: 39.2 °F; 4 °C
• Density: 0.930 g/mL at 25 °C
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1294
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 63-11-38-48/20-65-67
• Safety Statements: 36/37-46-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H361d-H373
• GHS Precautionary statements: P210-P261-P281-P301 + P310-P331
• RID/ADR: UN 1294 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 99.08 by atom % calculation
• Linear Formula: 13C6H513CH3

DETAILS

Sigma Aldrich - 606626

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.