3,5-Bis(trifluoromethyl)benzonitrile

HCID 96746
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Basic information

CAS
27126-93-8
Standard SMILES
N#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey
CZKHHAOIHXHOSR-UHFFFAOYSA-N
Molecular formula
C9H3F6N
Average molar mass
239.12 g/mol
Monoisotopic mass
239.01696842

Names & identifiers

Preferred name
3,5-Bis(trifluoromethyl)benzonitrile
IUPAC
3,5-bis(trifluoromethyl)benzonitrile
English name
3,5-Bis(trifluoromethyl)benzonitrile
Molecular formula
C9H3F6N
Molecular weight
239.12

Names & synonyms

3,5-Bis(trifluoromethyl)benzonitrile27126-93-83,5-di(Trifluoromethyl)benzonitrileBenzonitrile, 3,5-bis(trifluoromethyl)-Bis(3,5-trifluoromethyl)benzonitrile7B2P78CB3EEINECS 248-240-7NSC-883163,5-Bis(trifluoromethyl)-1-cyanobenzeneCZKHHAOIHXHOSR-UHFFFAOYSA-DTXSID80181588NSC 88316
Show more names
MBT-CNSELI-001TRIFLUOROMETHYL BENZONITRILE3,5-Bis(trifluoromethly)benzonitrile3,5-Bis(trifluoromethyl)benzonitrile97%3,5-Bis(trifluoromethyl)benzonitrile 97%
RefChem:91385DTXCID20104079248-240-7CZKHHAOIHXHOSR-UHFFFAOYSA-NInChI=1/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3HMFCD000003793,5-bis(trifluoromethyl)benzenecarbonitrileNSC88316

Database identifiers

CAS
27126-93-8
PubChem CID
96746
DTXSID
DTXSID80181588
ChEMBL
CHEMBL4641534
UNII
7B2P78CB3E
EC Number
248-240-7
Nikkaji
J236.149C

Properties

Computed structural properties

XLogP
4
Topological polar surface area
23.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
7
Rotatable bonds
0
Heavy atoms
16

Physicochemical properties

Melting point
16 °C · 16°C
Boiling point
155 °C · 155 °C
Density
1.42 g/mL · 1.42 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.4175(lit.)
Flash point
163 °F · 163 °F
storage temp.
Keep in dark place,Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (11.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (11.8%)

Safety data

wgk
3
ridadr
3276
hs_code
29269090
risk_code
20/21/22-36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 1 item

Uses3,5-Bis(trifluoromethyl)benzonitrile is a pharmaceutical intermediate compound used in the preparation of Selinexor, a selective nuclear output inhibitor approved for the treatment of relapsed or refractory diffuse large B-cell lymphoma (DLBCL) and multiple myeloma.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Related reactions

6 records
New reaction record

Compound notes

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