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440-60-8 molecular structure
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(pentafluorophenyl)methanol

ChemBase ID: 1485
Molecular Formular: C7H3F5O
Molecular Mass: 198.090136
Monoisotopic Mass: 198.01040582
SMILES and InChIs

SMILES:
OCc1c(F)c(F)c(F)c(F)c1F
Canonical SMILES:
OCc1c(F)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
InChIKey:
PGJYYCIOYBZTPU-UHFFFAOYSA-N

Cite this record

CBID:1485 http://www.chembase.cn/molecule-1485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(pentafluorophenyl)methanol
IUPAC Traditional name
pentafluorobenzyl alcohol
Synonyms
(2,3,4,5,6-pentafluorophenyl)methanol
2,3,4,5,6-Pentafluorobenzyl alcohol
2,3,4,5,6-Pentafluorobenzyl Alcohol
Pentafluorobenzyl alcohol 98%
(perfluorophenyl)methanol
2,3,4,5,6-五氟苯甲醇
CAS Number
440-60-8
EC Number
207-126-7
MDL Number
MFCD00004602
Beilstein Number
2052669
PubChem SID
46505388
24851790
160964944
PubChem CID
9923

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 13.676071  H Acceptors
H Donor LogD (pH = 5.5) 1.9194057 
LogD (pH = 7.4) 1.9194055  Log P 1.9194057 
Molar Refractivity 33.9559 cm3 Polarizability 12.068118 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.52  LOG S -2.62 
Solubility (Water) 4.81e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
30-32°C expand Show data source
32-36°C expand Show data source
37-38 °C(lit.) expand Show data source
37-38°C expand Show data source
Boiling Point
114-115 °C/60 mmHg(lit.) expand Show data source
114-115°C/60mm expand Show data source
182°C expand Show data source
Flash Point
190.4 °F expand Show data source
87°C expand Show data source
87°C(188°F) expand Show data source
88 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
DP0695000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
Risk Statements
22 expand Show data source
22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
C6F5CH2OH expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB01711 external link
Drug information: experimental
Sigma Aldrich - 196746 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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