2-(Trifluoromethyl)pyridine-4-carboxylic acid

HCID 14761447CAS 131747-41-6
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)c1ccnc(C(F)(F)F)c1
InChIKey
BZFGKBQHQJVAHS-UHFFFAOYSA-N
Molecular formula
C7H4F3NO2
Average molar mass
191.11 g/mol
Monoisotopic mass
191.01941303

Overview

2-(Trifluoromethyl)isonicotinic acid is a member of pyridines and an aromatic carboxylic acid.

Names & identifiers

Preferred name
2-(Trifluoromethyl)pyridine-4-carboxylic acid
IUPAC
2-(trifluoromethyl)pyridine-4-carboxylic acid
English name
2-(Trifluoromethyl)isonicotinic acid
Molecular formula
C7H4F3NO2
Molecular weight
191.11

Names & synonyms

131747-41-62-(trifluoromethyl)pyridine-4-carboxylic acidDTXSID10563696RefChem:254934DTXCID20514472662-939-82-(trifluoromethyl)isonicotinic acid2-Trifluoromethyl-isonicotinic acidMFCD077741322-(Trifluoromethyl)-4-pyridinecarboxylic acidFS-2591SY035544
Show more names
CAS:131747-41-62-(Trifluoromethyl)isonicotinicac2-(Trifluoromethyl)IsonicotinicAci2-(Trifluoromethyl)isonicotinicacid97%2-(Trifluoromethyl)isonicotinic acid 97%2-trifluoromethyl-4-pyridinecarboxylic acid2-(trifluoroMethyl)pyridin-4-carboxylic acid2-(Trifluoromethyl)pyridine-4-carBoxylicacid2-(Trifluoromethyl)Isonicotinic Acid(WX614149)
T3269EN300-960224-PYRIDINECARBOXYLIC ACID, 2-(TRIFLUOROMETHYL)-2-(Trifluoromethyl)isonicotinicacidAM20050762FT-0649976SCHEMBL503171SCHEMBL29427285

Database identifiers

CAS
131747-41-6
PubChem CID
14761447
DTXSID
DTXSID10563696
ChEBI
CHEBI:231005
EC Number
662-939-8
Nikkaji
J2.008.065E

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
50.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
1
Heavy atoms
13

Physicochemical properties

Melting point
217 · 217-223℃
Boiling point
338.9 · 338.9±42.0 °C(Predicted)
Density
1.484 · 1.484±0.06 g/cm3(Predicted)
storage temp.
Inert atmosphere,Room Temperature
pka
2.94 · 2.94±0.10(Predicted)
form
Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Safety data

wgk
3
hs_code
2933399990
risk_code
22-36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn

Chemistry & industry

Applications

Uses2-(Trifluoromethyl)isonicotinic Acid is useful reactant for the preparation of RAF709 as selective RAF inhibitor targeting RAS mutant cancer.

Upstream & downstream products

Suppliers50 total

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]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
常熟市海天医药原料有限公司13913622609

Related reactions

604 records
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Linked notes

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