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

• ChemBase ID: 148877
• Molecular Formular: C6H6O
• Molecular Mass: 100.06716903
• Monoisotopic Mass: 100.06199384
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)O
• Canonical SMILES: O[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: ISWSIDIOOBJBQZ-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)phenol
• Synonyms: Benzenol-13C6; Hydrozybenzene-13C6; NSC 36808-13C6; Phenol-13C6; Phenol-13C6; 苯酚-13C6

Database IDs

• CAS Number: 89059-34-7
• MDL Number: MFCD00145093
• PubChem SID: 162243049; 24872569
• PubChem CID: 12205407

CALCULATED PROPERTIES

• Acid pKa: 10.01615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6696674
• LogD (pH = 7.4): 1.6686368
• Log P: 1.6696805
• Molar Refractivity: 28.0389 cm^3
• Polarizability: 10.938309 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 40-42 °C(lit.); 40-42°C
• Boiling Point: 182 °C(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.139 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Toxic (T)
• UN Number: 1671
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34-48/20/21/22-68
• Safety Statements: 24/25-26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331-H341-H373
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 1671 6.1/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 100.01 by atom % calculation
• Linear Formula: 13C6H5OH

DETAILS

Sigma Aldrich - 490504

Packaging
100 mg in glass bottle
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.

Toronto Research Chemicals - P318002

13C-labelled Phenol (P318000).