2-fluorobenzene-1,4-diol

• ChemBase ID: 143040
• Molecular Formular: C6H5FO2
• Molecular Mass: 128.1011032
• Monoisotopic Mass: 128.02735762
• SMILES: c1cc(c(cc1O)F)O
• Canonical SMILES: Oc1ccc(c(c1)F)O
• InChI: InChI=1S/C6H5FO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H
• InChIKey: GIMXWZYFIFOCBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluorobenzene-1,4-diol
• IUPAC Traditional name: 2-fluorobenzene-1,4-diol
• Synonyms: 2-Fluoro-4-hydroxyphenol; 2-Fluoro-1,4-benzenediol; 2-Fluorohydroquinone; o-Fluorohydroquinone; Fluorohydroquinone; 2-氟-1,4-对苯二酚; 2-氟氢醌; 邻氟代氢醌; 氟氢醌

Database IDs

• CAS Number: 55660-73-6
• MDL Number: MFCD00061106
• PubChem SID: 162237264
• PubChem CID: 581766

CALCULATED PROPERTIES

• Acid pKa: 8.6849
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5085354
• LogD (pH = 7.4): 1.486977
• Log P: 1.5088171
• Molar Refractivity: 30.2362 cm^3
• Polarizability: 11.293061 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-52/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C6H5FO2

DETAILS

Sigma Aldrich - 722677

Packaging
1 g in glass bottle
Application
Reactant for:
• Regioselective propanoylation mediated by Candida lipase B in organic solvents1