4-Amino-2-(trifluoromethyl)benzonitrile

HCID 522170CAS 654-70-6
Substructure searchFind similar structures

Basic information

Standard SMILES
N#Cc1ccc(N)cc1C(F)(F)F
InChIKey
PMDYLCUKSLBUHO-UHFFFAOYSA-N
Molecular formula
C8H5F3N2
Average molar mass
186.13 g/mol
Monoisotopic mass
186.04048282

Names & identifiers

Preferred name
4-Amino-2-(trifluoromethyl)benzonitrile
IUPAC
4-amino-2-(trifluoromethyl)benzonitrile
English name
4-Amino-2-(trifluoromethyl)benzonitrile
Molecular formula
C8H5F3N2
Molecular weight
186.13

Names & synonyms

654-70-64-Amino-2-(trifluoromethyl)benzonitrile5-Amino-2-cyanobenzotrifluorideBenzonitrile, 4-amino-2-(trifluoromethyl)-Bicalutamide Impurity D4-cyano-3-(trifluoromethyl)aniline2-trifluoromethyl-4-aminobenzonitrileBicalutamide aminobenzonitrileUNII-L47D9XHC08Bicalutamide impurity D [EP]L47D9XHC084-Amino-alpha,alpha,alpha-trifluoro-o-tolunitrile
Show more names
4-AMINO-2-TRIFLUOROMETHYLBENZONITRILE4-CYANO-3-TRIFLUOROMETHYLANILINE4-Amino-2-(trifLBUTTPARK 22\01-634-Amino-2-(trifluoroBicalutamide-EP-Imp-DEnazalutamide Impurity ABicalutaMide EP IMpurity DBicalutamide intermediate F
5-Aminno-2-cyanobenzotrifluoridePMDYLCUKSLBUHO-UHFFFAOYSA-DTXSID80215711EC 700-293-1o-Tolunitrile, 4-amino-alpha,alpha,alpha-trifluoro-BICALUTAMIDE IMPURITY D [EP IMPURITY]4-AMINO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-O-TOLUNITRILEO-TOLUNITRILE, 4-AMINO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-

Database identifiers

CAS
654-70-6
PubChem CID
522170
DTXSID
DTXSID80215711
UNII
L47D9XHC08
EC Number
613-800-5、700-293-1
Nikkaji
J254.886K

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
49.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
0
Heavy atoms
13

Experimental & physicochemical properties

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physicochemical properties

Melting point
141 · 141-145 °C(lit.)
Boiling point
294.5 · 294.5±40.0 °C(Predicted)
Density
1.37 · 1.37±0.1 g/cm3(Predicted)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
DMSO (Sparingly), Methanol (Slightly)
form
Powder

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 4.6% (3 of 65) of reports.

Danger

H301 (13.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 65 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 02-10-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4001
Hazard Classes and CategoriesAcute Tox. 3 (13.8%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk
3
ridadr
3439
hs_code
29049090
risk_code
22-43-36/37/38-20/21/22
Signal word
Warning

Chemistry & industry

Applications · 2 items

Uses4-Amino-2-(trifluoromethyl)benzonitrile can serve as starting material in the synthesis of benzimidazoles, which can act as potential candidates in the treatment of breast cancer due to their ability to inhibit the growth of endothelial cells.

Uses4-Amino-2-(trifluoromethyl)benzonitrile is used for the preparation of benzene derivatives as non-steroidal androgen receptor modulators.

Upstream & downstream products

Suppliers50 total

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]
INTATRADE GmbH+49 3493/605464 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

234 records
New reaction record

Linked notes

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