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363-52-0 molecular structure
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3-fluorobenzene-1,2-diol

ChemBase ID: 7791
Molecular Formular: C6H5FO2
Molecular Mass: 128.1011032
Monoisotopic Mass: 128.02735762
SMILES and InChIs

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

Cite this record

CBID:7791 http://www.chembase.cn/molecule-7791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
Acid pKa 8.445958  H Acceptors
H Donor LogD (pH = 5.5) 1.5083293 
LogD (pH = 7.4) 1.4717032  Log P 1.5088171 
Molar Refractivity 30.2362 cm3 Polarizability 11.2952385 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
71 - 73°C expand Show data source
71-73 °C(lit.) expand Show data source
71-73°C expand Show data source
71-73°C expand Show data source
Hydrophobicity(logP)
1.122 expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
3261 expand Show data source
UN1759 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
22-34-43 expand Show data source
Safety Statements
26-27-28-36/37/39-45 expand Show data source
26-36-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H317-H314-H318 expand Show data source
H302-H312-H314-H332 expand Show data source
GHS Precautionary statements
P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
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 expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
FC6H3-1,2-(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 344656 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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