bis(4-fluorophenyl)methanol

• ChemBase ID: 9866
• Molecular Formular: C13H10F2O
• Molecular Mass: 220.2147064
• Monoisotopic Mass: 220.06997138
• SMILES: Fc1ccc(cc1)C(O)c1ccc(cc1)F
• Canonical SMILES: OC(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C13H10F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H
• InChIKey: WCTZPQWLFWZYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-fluorophenyl)methanol
• IUPAC Traditional name: bis(4-fluorophenyl)methanol
• Synonyms: 4,4'-Difluorobenzhydrol; 4,4'-Difluorobenzhydrol 98%; Bis(4-fluorophenyl) carbinol; 4,4′-Difluorobenzhydrol; Bis(4-fluorophenyl)methanol; Bis(4-Fluorophenyl)methanol; 4,4'-Difluorodiphenylmethanol; 4,4'-Difluorobenzhydrol; 4,4′-二氟二苯甲醇; 双(4-氟苯基)甲醇; 4,4'-二氟二苯基甲醇

Database IDs

• CAS Number: 365-24-2
• EC Number: 206-671-8
• MDL Number: MFCD00000357
• Beilstein Number: 2332258
• PubChem SID: 160973173; 24853348
• PubChem CID: 123049

CALCULATED PROPERTIES

• Acid pKa: 13.673029
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.27554
• LogD (pH = 7.4): 3.2755399
• Log P: 3.27554
• Molar Refractivity: 57.5895 cm^3
• Polarizability: 21.705448 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C(lit.); 45-49°C; 47-48°C
• Boiling Point: 142-144°C/3mm; 143 °C/3 mmHg(lit.); 143°C/3mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%
• Linear Formula: (FC6H4)2CHOH

DETAILS

Sigma Aldrich - 222682

Packaging
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 222682.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.