3,5-Bis(trifluormethyl)benzoesaeure

3,5-Bis(trifluoromethyl)benzoic acid

HCID 12889CAS 725-89-3

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Grundinformationen

Standard-SMILES: O=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HVFQJWGYVXKLTE-UHFFFAOYSA-N
Summenformel: C9H4F6O2
Durchschnittliche Molmasse: 258,12 g/mol
Monoisotopische Masse: 258,01154869

Namen und Bezeichner

Bevorzugter Name: 3,5-Bis(trifluoromethyl)benzoic acid
IUPAC: 3,5-bis(trifluoromethyl)benzoic acid
Lokaler Name: 3,5-Bis(trifluormethyl)benzoesaeure
Englischer Name: 3,5-Bis(trifluoromethyl)benzoic acid
Summenformel: C9H4F6O2
Molmasse: 258.12

Namen und Synonyme

3,5-Bis(trifluoromethyl)benzoic acid725-89-3BENZOIC ACID, 3,5-BIS(TRIFLUOROMETHYL)-3,5-di(Trifluoromethyl)benzoic acidEINECS 211-970-1Bis(3,5-trifluoromethyl)benzoic acidNSC 88282BRN 2058600NN52L84T3ANSC-882823,5-bis(trifluoromethyl) benzoic acidUNII-NN52L84T3A

Weitere Namen anzeigen

MBT-BOARARECHEM AL BO 0001TIMTEC-BB SBB0009633,5-Di-(Trifluoromethyl)Benzoi3,5-Bis(trifluoromethyl)benzoic3,5-bis(trifluoromethyl)-benzoicaci3, 5-Bis (trifluoromrthyl) benzoic acid

HVFQJWGYVXKLTE-UHFFFAOYSA-TORCETRAPIB METABOLITE M1DTXSID202228083,5-Di-(trifluoromethyl) benzoic acidRefChem:91384DTXCID10145299211-970-1HVFQJWGYVXKLTE-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 725-89-3
PubChem CID: 12889
DTXSID: DTXSID20222808
ChEMBL: CHEMBL3728871
UNII: NN52L84T3A
EC Number: 211-970-1
Nikkaji: J73.879D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 1
Schwere Atome: 17
Formalladung: 0
Komplexität: 273

Physikochemische Eigenschaften

Schmelzpunkt: 142 · 142-143 °C(lit.)
Siedepunkt: 223.9 · 223.9±40.0 °C(Predicted)
Dichte: 1 · 1,42 g/cm3
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO, Methanol
Aggregatzustand: Solid
pka: 3.34 · 3.34±0.10(Predicted)
Farbe: White to Off-White
Wasserlöslichkeit: Slightly soluble in water.
BRN: 2058600 · 2058600
InChI: InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)
InChIKey: HVFQJWGYVXKLTE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CAS Datenbank: 725 · 725-89-3(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,5-Bis(trifluoromethyl)benzoic acid(725-89-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 77 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzoic acid, 3,5-bis(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
RTECS-Nr.: DG4448020
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3,5-Bis(trifluoromethyl)benzoic acid is a useful synthetic intermediate, and is a derivative of Benzoic acid (B203900). 3,5-Bis(trifluoromethyl)benzoic acid has also been identified as a major metabolite of a series of 3,5-bis(trifluoromethyl)benzyl ethers in vitro, and is hypothesized to result via oxidation of the benzylic position.