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

• ChemBase ID: 135365
• Molecular Formular: C12H10O
• Molecular Mass: 176.16312903
• Monoisotopic Mass: 176.09329397
• SMILES: c1ccc(c(c1)[13c]1[13cH][13cH][13cH][13cH][13cH]1)O
• Canonical SMILES: Oc1ccccc1[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H/i1+1,2+1,3+1,6+1,7+1,10+1
• InChIKey: LLEMOWNGBBNAJR-QBTRQFLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,2,3,4,5,6-^1^3C₆)phenyl]phenol
• IUPAC Traditional name: 2-[(1,2,3,4,5,6-^1^3C₆)phenyl]phenol
• Synonyms: 2-Phenyl-13C6-phenol; 2-苯基-13C6-苯酚

Database IDs

• CAS Number: 287389-48-4
• MDL Number: MFCD01075578
• PubChem SID: 162229639
• PubChem CID: 71309242

CALCULATED PROPERTIES

• Acid pKa: 9.694701
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3168783
• LogD (pH = 7.4): 3.3147213
• Log P: 3.316906
• Molar Refractivity: 53.1751 cm^3
• Polarizability: 22.017588 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59 °C
• Boiling Point: 282 °C
• Flash Point: 124 °C; 255.2 °F
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50
• Safety Statements: 22-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 176.11 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C6H10O

DETAILS

Sigma Aldrich - 606286

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.