3-fluorobenzene-1,2-diol

• ChemBase ID: 7791
• Molecular Formular: C6H5FO2
• Molecular Mass: 128.1011032
• Monoisotopic Mass: 128.02735762
• SMILES: c1(c(c(ccc1)F)O)O
• Canonical SMILES: Oc1c(O)cccc1F
• InChI: InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
• InChIKey: DXOSJQLIRGXWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzene-1,2-diol
• IUPAC Traditional name: 3-fluorocatechol
• Synonyms: 3-Fluorocatechol; 3-Fluorocatechol; 3-Fluorocatechol; 1,2-Dihydroxy-3-fluorobenzene; 3-Fluorobenzene-1,2-diol 99%; 3-fluorobenzene-1,2-diol; 3-fluoro-1,2--Benzenediol; 3-氟邻苯二酚; 3-氟苯邻二酚

Database IDs

• CAS Number: 363-52-0
• EC Number: 000-000-0
• MDL Number: MFCD00042582
• Beilstein Number: 2436074
• PubChem SID: 160971098; 24861271
• PubChem CID: 67764

CALCULATED PROPERTIES

• Acid pKa: 8.445958
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5083293
• LogD (pH = 7.4): 1.4717032
• Log P: 1.5088171
• Molar Refractivity: 30.2362 cm^3
• Polarizability: 11.2952385 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C; 71-73 °C(lit.); 71-73°C; 71-73°C
• Hydrophobicity(logP): 1.122

Safety Information

• Storage Warning: Corrosive; IRRITANT; Light Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 22-34-43
• Safety Statements: 26-27-28-36/37/39-45; 26-36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H314-H318; H302-H312-H314-H332
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: FC6H3-1,2-(OH)2

DETAILS

Sigma Aldrich - 344656

Packaging
1, 5 g in glass bottle