2,3,5,6-Tetrafluoro-1,4-benzenedimethanol

HCID 4098835

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Basic information

CAS: 92339-07-6
Standard SMILES: OCc1c(F)c(F)c(CO)c(F)c1F
InChIKey: SDHKGYDQOGCLQM-UHFFFAOYSA-N
Molecular formula: C8H6F4O2
Average molar mass: 210.13 g/mol
Monoisotopic mass: 210.03039231

Overview

See also: (2,3,5,6-Tetrafluoro-1,4-phenylene)dimethanol (annotation moved to).

Names & identifiers

Preferred name: 2,3,5,6-Tetrafluoro-1,4-benzenedimethanol
IUPAC: [2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methanol
English name: 2,3,5,6-Tetrafluoro-1,4-benzenedimethanol
Molecular formula: C8H6F4O2
Molecular weight: 210.13

Names & synonyms

2,3,5,6-Tetrafluoro-1,4-benzenedimethanolDTXSID70399296RefChem:1059230DTXCID6035015492339-07-6[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methanol1,4-bis(hydroxymethyl)-2,3,5,6-tetrafluorobenzeneMFCD002291471,4-Benzenedimethanol, 2,3,5,6-tetrafluoro-(perfluoro-1,4-phenylene)dimethanol2,3,5,6-Tetrafluoro-1,4-bis(hydroxymethyl)benzene(2,3,5,6-Tetrafluorophenyl)dimethanol

Show more names

Tetrafluoro benzenedimethanolTetrafluoroterephthalyl alcohol2,3,5,6-PTFEtwo of benzeneMethanol2,3,5,6-tetrafluoro tetre xylene-diol2,3,5,6-Tetrafluoro-1,4-benzenedimetha(2,3,5,6-Tetrafluoro-phenyl)dimethanol2,3,5,6-Tetrafluoroterephthalyl alcohol2,3,5,6-Tetrafluoroterephthalic alcohol2,3,5,6-Tetrafluoro-1,4-benzenedimethano

2,3,5,6-Tetrafluoro-p2,3,5,6-tetrafluoro-4-hydroxymethylphenylmethanolSCHEMBL522934XH1400AKOS008901227AC-8276AS-15716SY053052

Database identifiers

CAS: 92339-07-6
PubChem CID: 4098835
DTXSID: DTXSID70399296
Nikkaji: J1.797.218I

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 156

Physicochemical properties

Melting point: 127 to · 127.0 to 131.0 °C
Boiling point: 256 · 256.0±35.0 °C(Predicted)
Density: 1.569 · 1.569±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 12.55 · 12.55±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C8H6F4O2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11/h13-14H,1-2H2
InChIKey: SDHKGYDQOGCLQM-UHFFFAOYSA-N
SMILES: C1(CO)=C(F)C(F)=C(CO)C(F)=C1F
CAS DataBase Reference: 92339 · 92339-07-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H302
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
HS Code: 2906.29 · 2906.29.6000

Safety & regulation

Safety data

hs_code: 2906.29.6000
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H302
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Chemistry & industry

Applications

Description2,3,5,6-Tetrafluoro-1,4-benzenedimethanol is a metabolite of pyrethroid pesticides. It is an important marker in human exposure studies.

Uses2,3,5,6-Tetrafluoro-1,4-benzenedimethanol is one of the important raw materials for the synthesis of tetrafluoroanisole and heptafluorophenothrin.