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27126-93-8 molecular structure
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3,5-bis(trifluoromethyl)benzonitrile

ChemBase ID: 9536
Molecular Formular: C9H3F6N
Molecular Mass: 239.1172392
Monoisotopic Mass: 239.01696842
SMILES and InChIs

SMILES:
FC(F)(F)c1cc(C(F)(F)F)cc(c1)C#N
Canonical SMILES:
N#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
InChIKey:
CZKHHAOIHXHOSR-UHFFFAOYSA-N

Cite this record

CBID:9536 http://www.chembase.cn/molecule-9536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-bis(trifluoromethyl)benzonitrile
IUPAC Traditional name
3,5-bis(trifluoromethyl)benzonitrile
Synonyms
3,5-Bis(trifluoromethyl)benzonitrile
3,5-Bis(trifluoromethyl)benzonitrile 97%
3,5-Bis(trifluoromethyl)benzonitrile
3,5-双(三氟甲基)苄腈
3,5-双(三氟甲基)苯甲腈
CAS Number
27126-93-8
EC Number
248-240-7
MDL Number
MFCD00000379
Beilstein Number
3552650
PubChem SID
24853960
160972843
PubChem CID
96746

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.585039  LogD (pH = 7.4) 3.585039 
Log P 3.585039  Molar Refractivity 43.727 cm3
Polarizability 15.042359 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
16°C expand Show data source
16-20°C expand Show data source
Boiling Point
154-156°C expand Show data source
155°C expand Show data source
Flash Point
163.4 °F expand Show data source
72°C expand Show data source
72°C(161°F) expand Show data source
73 °C expand Show data source
Density
1.42 expand Show data source
1.42 g/mL at 25 °C(lit.) expand Show data source
1.420 expand Show data source
1.421 expand Show data source
Refractive Index
1.4175 expand Show data source
n20/D 1.4175(lit.) expand Show data source
Hydrophobicity(logP)
3.341 expand Show data source
Storage Warning
IRRITANT, TOXIC expand Show data source
Toxic/Harmful expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3276 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
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
23-26-28-37/39 expand Show data source
26-36/37 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-H312-H332-H315-H319-H335-H227 expand Show data source
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P210-P301+P310-P305+P351+P338-P302+P352-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
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
(CF3)2C6H3CN expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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