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

• ChemBase ID: 136510
• Molecular Formular: C6H5FO
• Molecular Mass: 118.05763223
• Monoisotopic Mass: 118.05257203
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)O)F
• Canonical SMILES: O[13c]1[13cH][13cH][13cH][13cH][13c]1F
• InChI: InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: HFHFGHLXUCOHLN-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC Traditional name: 2-fluoro(1,2,3,4,5,6-^1^3C₆)phenol
• Synonyms: 2-Fluorophenol-13C6

Database IDs

• MDL Number: MFCD19686991
• PubChem SID: 162230780
• PubChem CID: 71309870

CALCULATED PROPERTIES

• Acid pKa: 8.445307
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8118938
• LogD (pH = 7.4): 1.7752103
• Log P: 1.8123825
• Molar Refractivity: 28.2553 cm^3
• Polarizability: 10.620551 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16.1 °C(lit.)
• Boiling Point: 171-172 °C/741 mmHg(lit.)
• Flash Point: 116.6 °F; 47 °C
• Density: 1.322 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 10-20/21/22
• Safety Statements: 28-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H332
• GHS Precautionary statements: P280

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 118.00 by atom % calculation
• Linear Formula: F13C6H4OH

DETAILS

Sigma Aldrich - 736163

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.