4-(Trifluoromethyl)benzoic acid

HCID 9966
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Basic information

CAS
455-24-3
Standard SMILES
O=C(O)c1ccc(C(F)(F)F)cc1
InChIKey
SWKPKONEIZGROQ-UHFFFAOYSA-N
Molecular formula
C8H5F3O2
Average molar mass
190.12 g/mol
Monoisotopic mass
190.02416388

Names & identifiers

Preferred name
4-(Trifluoromethyl)benzoic acid
IUPAC
4-(trifluoromethyl)benzoic acid
English name
4-(Trifluoromethyl)benzoic acid
Molecular formula
C8H5F3O2
Molecular weight
190.12

Names & synonyms

4-(Trifluoromethyl)benzoic acid455-24-34-TRIFLUOROMETHYLBENZOIC ACIDp-Trifluoromethylbenzoic acidBenzoic acid, 4-(trifluoromethyl)-4-trifluoromethyl benzoic acidKA05X8S21ZNSC-88327DTXSID0060018CHEBI:60696Para-(trifluoromethyl)benzoic acidRefChem:517135
Show more names
PTFPTF-BOAC 71640CF3-C6H4-COOHp-benzoic AcidRARECHEM AL BO 0066TIMTEC-BB SBB008571p-Trifluoromethylbenzoic
4-TFMBADTXCID4040426207-242-8alpha,alpha,alpha-Trifluoro-p-toluic acidP-CARBOXYBENZOTRIFLUORIDEMFCD00002562Enamine_005626p-trifluoroformylbenzoic acid

Database identifiers

CAS
455-24-3
PubChem CID
9966
DTXSID
DTXSID0060018
ChEMBL
CHEMBL443234
ChEBI
CHEBI:60696
UNII
KA05X8S21Z
EC Number
207-242-8
Nikkaji
J141.647B

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
13

Physicochemical properties

Melting point
219 · 219-220 °C(lit.)
Boiling point
247 °C · 247°C 753mm
Density
1.3173 · 1.3173 (estimate)
Flash point
247 °C/753mm · 247°C/753mm
storage temp.
Sealed in dry,Room Temperature
pka
3.69 · 3.69±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
hs_code
29163900
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 4-(trifluoromethyl)-: ACTIVE
Applications · 2 items

Uses4-(Trifluoromethyl)benzaldehyde is a reactant that has been used in the preparation of N,N'-(Arylmethylene)bisamides with cytotoxic activity as anti cancer agents.

Uses4-(Trifluoromethyl)benzoic acid was used in the synthesis of salicylanilide 4-(trifluoromethyl)benzoates viaN,N-dicyclohexylcarbodiimide coupling in dry N,N-dimethylformamide. It was used as internal standard during the ultra trace analysis of fluorinated aromatic carboxylic acids by GC/MS method.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
青岛和兴精细化学有限公司0532-66915948
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Additional notes

DefinitionChEBI: A benzoic acid carrying a 4-trifluoromethyl substituent.

Related reactions

124 records
New reaction record

Compound notes

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