Benzoic acid, 2-(methylthio)-4-(trifluoromethyl)-

HCID 11085762CAS 142994-05-6

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Grundinformationen

Standard-SMILES: CSc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: VAFHTUOXGAZOQY-UHFFFAOYSA-N
Summenformel: C9H7F3O2S
Durchschnittliche Molmasse: 236,21 g/mol
Monoisotopische Masse: 236,01188512

Namen und Bezeichner

Bevorzugter Name: Benzoic acid, 2-(methylthio)-4-(trifluoromethyl)-
IUPAC: 2-methylsulfanyl-4-(trifluoromethyl)benzoic acid
Englischer Name: 2-Methylthio-4-trifluoromethylbenzoic acid
Summenformel: C9H7F3O2S
Molmasse: 236.21

Namen und Synonyme

142994-05-62-(methylthio)-4-(trifluoromethyl)benzoic acidBenzoic acid, 2-(methylthio)-4-(trifluoromethyl)-DTXSID70888978RefChem:565460DTXCID9010282482-methylsulfanyl-4-(trifluoromethyl)benzoic Acid2-methylthio-4-trifluoromethylbenzoic acidMFCD224892082-(METHYLSULFANYL)-4-(TRIFLUOROMETHYL)BENZOIC ACID2-METHYLTHIO-4-TRIFLUOROMETHYLBENZOICACID2-(methylsulphenyl)-4-trifluoromethylbenzoic acid

Weitere Namen anzeigen

SCHEMBL427104BS-481252-methylthio 4-trifluoromethylbenzoic acidDB-2175032-Methylsulfanyl-4-trifluoromethybenzoic acidNS001341522-Methylsulfanyl-4-trifluoromethylbenzoic acid2-methylsulfanyl-4-trifluoromethyl-benzoic acid

Datenbank-Bezeichner

CAS: 142994-05-6
PubChem CID: 11085762
DTXSID: DTXSID70888978
EC Number: 642-971-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 62,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 242

Experimentelle und physikochemische Eigenschaften

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

Physical DescriptionLiquid

Physikochemische Eigenschaften

Siedepunkt: 284.6 · 284.6±40.0 °C(Predicted)
Dichte: 1.44 · 1.44±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 3.16 · 3.16±0.10(Predicted)
EPA chemische Informationen: 2 · Benzoic acid, 2-(methylthio)-4-(trifluoromethyl)- (142994-05-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 29 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Benzoic acid, 2-(methylthio)-4-(trifluoromethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-(methylthio)-4-(trifluoromethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 4 (100%)