4-(13C)methylphenol

• ChemBase ID: 137091
• Molecular Formular: C7H8O
• Molecular Mass: 109.13047484
• Monoisotopic Mass: 109.06086971
• SMILES: [13CH3]c1ccc(cc1)O
• Canonical SMILES: [13CH3]c1ccc(cc1)O
• InChI: InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3/i1+1
• InChIKey: IWDCLRJOBJJRNH-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^1^3C)methylphenol
• IUPAC Traditional name: 4-(^1^3C)methylphenol
• Synonyms: 4-Methyl-13C-phenol; p-Cresol-(methyl-13C); 4-甲基-13C-苯酚; 对甲酚-甲基-13C

Database IDs

• CAS Number: 121474-53-1
• MDL Number: MFCD01075579
• PubChem SID: 24872297; 162231356
• PubChem CID: 16213360

CALCULATED PROPERTIES

• Acid pKa: 10.357335
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.183096
• LogD (pH = 7.4): 2.1826255
• Log P: 2.183102
• Molar Refractivity: 33.0801 cm^3
• Polarizability: 12.703926 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34 °C(lit.)
• Boiling Point: 202 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.043 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• UN Number: 3455
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H330
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P310
• RID/ADR: UN 3455 6.1/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 109.13 by atom % calculation
• Linear Formula: 13CH3C6H4OH

DETAILS

Sigma Aldrich - 487708

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.