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53072-18-7 molecular structure
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(2,3,4,5-tetrafluorophenyl)methanol

ChemBase ID: 137754
Molecular Formular: C7H4F4O
Molecular Mass: 180.0996728
Monoisotopic Mass: 180.01982763
SMILES and InChIs

SMILES:
c1c(c(c(c(c1F)F)F)F)CO
Canonical SMILES:
OCc1cc(F)c(c(c1F)F)F
InChI:
InChI=1S/C7H4F4O/c8-4-1-3(2-12)5(9)7(11)6(4)10/h1,12H,2H2
InChIKey:
HLUZGUMMQYQHKJ-UHFFFAOYSA-N

Cite this record

CBID:137754 http://www.chembase.cn/molecule-137754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3,4,5-tetrafluorophenyl)methanol
IUPAC Traditional name
(2,3,4,5-tetrafluorophenyl)methanol
Synonyms
2,3,4,5-Tetrafluorobenzyl alcohol
2,3,4,5-四氟苯甲醇
CAS Number
53072-18-7
MDL Number
MFCD01631452
PubChem SID
24874585
162232015
PubChem CID
2734080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.176105  H Acceptors
H Donor LogD (pH = 5.5) 1.7767038 
LogD (pH = 7.4) 1.7767037  Log P 1.7767038 
Molar Refractivity 33.7395 cm3 Polarizability 12.071525 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
198-202 °C(lit.) expand Show data source
Flash Point
101 °C expand Show data source
213.8 °F expand Show data source
Density
1.5 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4550 expand Show data source
n20/D 1.456(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
97+% expand Show data source
Linear Formula
F4C6HCH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 526894 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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