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141483-15-0 molecular structure
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2-fluoro-5-(trifluoromethyl)phenol

ChemBase ID: 7568
Molecular Formular: C7H4F4O
Molecular Mass: 180.0996728
Monoisotopic Mass: 180.01982763
SMILES and InChIs

SMILES:
c1(ccc(c(c1)O)F)C(F)(F)F
Canonical SMILES:
Fc1ccc(cc1O)C(F)(F)F
InChI:
InChI=1S/C7H4F4O/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3,12H
InChIKey:
MCOSBFKOUQAIJS-UHFFFAOYSA-N

Cite this record

CBID:7568 http://www.chembase.cn/molecule-7568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-5-(trifluoromethyl)phenol
IUPAC Traditional name
2-fluoro-5-(trifluoromethyl)phenol
Synonyms
2-Fluoro-5-(trifluoromethyl)phenol
alpha,alpha,alpha,6-Tetrafluoro-m-cresol
4-Fluoro-3-hydroxybenzotrifluoride
2-Fluoro-5-trifluoromethylphenol
2-Fluoro-5-(trifluoromethyl)phenol 98%
2-Fluoro-5-(trifluoromethyl)phenol
2-氟-5-(三氟甲基)苯酚
CAS Number
141483-15-0
EC Number
000-000-0
MDL Number
MFCD00061286
Beilstein Number
8392138
PubChem SID
160970875
24867282
PubChem CID
518888

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.99571  H Acceptors
H Donor LogD (pH = 5.5) 2.6888573 
LogD (pH = 7.4) 2.5929253  Log P 2.6902308 
Molar Refractivity 34.229 cm3 Polarizability 12.145955 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
146 °C(lit.) expand Show data source
146°C expand Show data source
146°C expand Show data source
Flash Point
134.6 °F expand Show data source
57 °C expand Show data source
57°C expand Show data source
57°C(134°F) expand Show data source
Density
1.436 expand Show data source
1.436 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.439 expand Show data source
1.4390 expand Show data source
n20/D 1.439(lit.) expand Show data source
Storage Warning
IRRITANT, FLAMMABLE expand Show data source
Toxic expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN2920 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
3 expand Show data source
8 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
20/22-34-51/53 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37/39-45-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H312-H315-H319-H332-H335 expand Show data source
H301-H332-H314-H318-H226-H411-H401 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
FC6H3(CF3)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 436127 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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