1-(12C)methyl(1,2,3,4,5,6-12C6)benzene

• ChemBase ID: 134846
• Molecular Formular: C7H8
• Molecular Mass: 92.06352
• Monoisotopic Mass: 92.06260026
• SMILES: [12CH3][12c]1[12cH][12cH][12cH][12cH][12cH]1
• Canonical SMILES: [12CH3][12c]1[12cH][12cH][12cH][12cH][12cH]1
• InChI: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1+0,2+0,3+0,4+0,5+0,6+0,7+0
• InChIKey: YXFVVABEGXRONW-QZNDBYKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^1^2C)methyl(1,2,3,4,5,6-^1^2C₆)benzene
• IUPAC Traditional name: 1-(^1^2C)methyl(1,2,3,4,5,6-^1^2C₆)benzene
• Synonyms: Methylbenzene-12C7; Toluene-12C7; 甲基苯-12C7; 甲苯-12C7

Database IDs

• CAS Number: 108-88-3
• EC Number: 203-625-9
• MDL Number: MFCD08460928
• PubChem SID: 162229122
• PubChem CID: 71308940

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: 0.864 g/mL at 25 °C
• Mass Shift: depleted

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: 99.9 atom % 12C
• Description: 13C-depleted
• Quality: 13C depleted
• Linear Formula: 12C6H512CH3

DETAILS

Sigma Aldrich - 590835

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.