1-methyl(4-13C)benzene

• ChemBase ID: 135247
• Molecular Formular: C7H8
• Molecular Mass: 93.13107484
• Monoisotopic Mass: 93.06595509
• SMILES: Cc1cc[13cH]cc1
• Canonical SMILES: Cc1cc[13cH]cc1
• InChI: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i2+1
• InChIKey: YXFVVABEGXRONW-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl(4-^1^3C)benzene
• IUPAC Traditional name: 1-methyl(4-^1^3C)benzene
• Synonyms: Methylbenzene-4-13C; Toluene-4-13C; 甲基苯-4-13C; 甲苯-4-13C

Database IDs

• CAS Number: 78218-02-7
• MDL Number: MFCD04118204
• PubChem SID: 162229522
• PubChem CID: 12205510

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: 0.874 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 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

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 93.13 by atom % calculation
• Empirical Formula (Hill Notation): 13CC6H8

DETAILS

Sigma Aldrich - 606669

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.