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116584-43-1 molecular structure
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5-(trifluoromethyl)-1,2-oxazole

ChemBase ID: 99362
Molecular Formular: C4H2F3NO
Molecular Mass: 137.0599896
Monoisotopic Mass: 137.00884835
SMILES and InChIs

SMILES:
n1ccc(o1)C(F)(F)F
Canonical SMILES:
FC(c1ccno1)(F)F
InChI:
InChI=1S/C4H2F3NO/c5-4(6,7)3-1-2-8-9-3/h1-2H
InChIKey:
RRDBQTDHQONBBG-UHFFFAOYSA-N

Cite this record

CBID:99362 http://www.chembase.cn/molecule-99362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethyl)-1,2-oxazole
IUPAC Traditional name
5-(trifluoromethyl)-1,2-oxazole
Synonyms
5-(Trifluoromethyl)-1,2-oxazole
5-(Trifluoromethyl)isoxazole
5-(Trifluoromethyl)isoxazole
5-(三氟甲基)异恶唑
CAS Number
116584-43-1
MDL Number
MFCD00674004
PubChem SID
162085630
PubChem CID
4463981

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4463981 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1356407  LogD (pH = 7.4) 1.1356409 
Log P 1.1356409  Molar Refractivity 23.3512 cm3
Polarizability 8.031311 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
44.6 °F expand Show data source
7 °C expand Show data source
7°C expand Show data source
Density
1.355 expand Show data source
1.355 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.348(lit.) expand Show data source
Storage Warning
Highly Flammable/Irritant/Light Sensitive expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-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 1 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C4H2F3NO expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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