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

• ChemBase ID: 135126
• Molecular Formular: C7H8
• Molecular Mass: 98.09434903
• Monoisotopic Mass: 98.08272928
• SMILES: C[13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: C[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: YXFVVABEGXRONW-WBJZHHNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-methyl(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: Methyl(benzene-13C6); Toluene-(phenyl-13C6); 甲基(苯-13C6); 甲苯-苯基-13C6

Database IDs

• CAS Number: 287399-35-3
• MDL Number: MFCD00190368
• PubChem SID: 162229401
• PubChem CID: 71309102

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: 0.920 g/mL at 25 °C
• Mass Shift: M+6

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 98.03 by atom % calculation
• Linear Formula: 13C6H5CH3

DETAILS

Sigma Aldrich - 606618

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.