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98-15-7 molecular structure
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1-chloro-3-(trifluoromethyl)benzene

ChemBase ID: 7973
Molecular Formular: C7H4ClF3
Molecular Mass: 180.5548696
Monoisotopic Mass: 179.99536247
SMILES and InChIs

SMILES:
C(F)(F)(F)c1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C7H4ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
InChIKey:
YTCGOUNVIAWCMG-UHFFFAOYSA-N

Cite this record

CBID:7973 http://www.chembase.cn/molecule-7973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-(trifluoromethyl)benzene
IUPAC Traditional name
1-chloro-3-(trifluoromethyl)benzene
Synonyms
3-Chloro-α,α,α-trifluorotoluene
3-Chlorobenzotrifluoride
1-Chloro-3-(trifluoromethyl)benzene
3-Chloro-alpha,alpha,alpha-trifluorotoluene
3-Chlorobenzotrifluoride 98%
3-Chlorobenzotrifluoride
m-CHLOROBENZOTRIFLUORIDE
3-氯三氟甲苯
间氯三氟甲苯
3-氯三氟甲苯
CAS Number
98-15-7
EC Number
202-642-9
MDL Number
MFCD00000594
Beilstein Number
510215
PubChem SID
24854039
160971280
24892507
PubChem CID
7374

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.455139  LogD (pH = 7.4) 3.455139 
Log P 3.455139  Molar Refractivity 36.8365 cm3
Polarizability 13.481302 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-55.4°C expand Show data source
-56 °C(lit.) expand Show data source
-56°C expand Show data source
-56°C expand Show data source
Boiling Point
137-138 °C(lit.) expand Show data source
137-138°C expand Show data source
137-138°C expand Show data source
Flash Point
36 °C expand Show data source
36°C expand Show data source
38°C(100°F) expand Show data source
96.8 °F expand Show data source
Density
1.331 expand Show data source
1.331 g/mL at 25 °C expand Show data source
1.336 expand Show data source
1.336 g/mL at 25 °C expand Show data source
Refractive Index
1.446 expand Show data source
1.4460 expand Show data source
n20/D 1.446(lit.) expand Show data source
Storage Warning
Flammable/Irritant expand Show data source
IRRITANT, FLAMMABLE expand Show data source
RTECS
XS9142000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
2234 expand Show data source
UN2234 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
26-37-60 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
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 2234 3/PG 3 expand Show data source
Purity
94% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H4CF3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207676 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - C26208 external link
Packaging
25 g in glass bottle
Sigma Aldrich - 234419 external link
Other Notes
remainder mainly 4-isomer
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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