2-Hydroxy-4-(trifluoromethyl)benzoic acid

HCID 164578

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Grundinformationen

CAS: 328-90-5
Standard-SMILES: O=C(O)c1ccc(C(F)(F)F)cc1O
InChIKey: XMLFPUBZFSJWCN-UHFFFAOYSA-N
Summenformel: C8H5F3O3
Durchschnittliche Molmasse: 206,12 g/mol
Monoisotopische Masse: 206,01907868

Überblick

2-Hydroxy-4-trifluoromethyl benzoic acid is a hydroxybenzoic acid. It is functionally related to a salicylic acid.

Namen und Bezeichner

Bevorzugter Name: 2-Hydroxy-4-(trifluoromethyl)benzoic acid
IUPAC: 2-hydroxy-4-(trifluoromethyl)benzoic acid
Englischer Name: 4-Trifluoromethylsalicylic acid
Summenformel: C8H5F3O3
Molmasse: 206.12

Namen und Synonyme

328-90-54-Trifluoromethylsalicylic acid2-hydroxy-4-(trifluoromethyl)benzoic acid2-Hydroxy-4-trifluoromethylbenzoic acid4-TfmsaBenzoic acid, 2-hydroxy-4-(trifluoromethyl)-UKY7YRE9E9DTXSID00186474RefChem:100565DTXCID10108965608-795-1700-368-9

Weitere Namen anzeigen

RARECHEM AL BE 1424Triflusal Impurity 1Trifluoromethylsalicylicacidp-Trifluoromethylsalicylicacid4-(TRIFLUOROMETHY)SALICYLIC ACID4- threefluorine Methylsalicylate

4-(Trifluoromethyl)salicylic Acid4-Trifluoromethyl salicylic acidDesacetyl Triflusal1246817-12-8MFCD015296574-Trifluoro Methyl Salicylic Acid2-Hydroxy-4-trifluoromethyl benzoic acidTriflusal EP Impurity B

Datenbank-Bezeichner

CAS: 328-90-5
PubChem CID: 164578
DTXSID: DTXSID00186474
ChEMBL: CHEMBL3244577
ChEBI: CHEBI:174020
UNII: UKY7YRE9E9
EC Number: 608-795-1、700-368-9
Nikkaji: J460.699J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 226

Experimentelle und physikochemische Eigenschaften

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

Physikochemische Eigenschaften

Schmelzpunkt: 178 °C · 178 °C
Siedepunkt: 286.4 · 286.4±40.0 °C(Predicted)
Dichte: 1.539 · 1.539±0.06 g/cm3(Predicted)
Dampfdruck: 0.013 · 0.013-0.076Pa at 25℃
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 2.45 · 2.45±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
InChI: InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)
InChIKey: XMLFPUBZFSJWCN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C(F)(F)F)C=C1O
LogP: 3.21 · 3.21
CAS Datenbank: 328 · 328-90-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (75%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 16 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 07-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/24961

Hazard Classes and CategoriesAcute Tox. 3 (75%)

Sicherheitsdaten

wgk: WGK 2
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2