2-Chloro-3-(trifluoromethyl)benzoic acid

HCID 2736677CAS 39226-97-6

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Grundinformationen

Standard-SMILES: O=C(O)c1cccc(C(F)(F)F)c1Cl
InChIKey: AXOAWWUSRZCGKS-UHFFFAOYSA-N
Summenformel: C8H4ClF3O2
Durchschnittliche Molmasse: 224,56 g/mol
Monoisotopische Masse: 223,9851915

Namen und Bezeichner

Bevorzugter Name: 2-Chloro-3-(trifluoromethyl)benzoic acid
IUPAC: 2-chloro-3-(trifluoromethyl)benzoic acid
Englischer Name: 2-Chloro-3-(trifluoromethyl)benzoic acid
Summenformel: C8H4ClF3O2
Molmasse: 224.56

Namen und Synonyme

2-Chloro-3-(trifluoromethyl)benzoic acid39226-97-6DTXSID80371523RefChem:258513DTXCID00322557630-049-92-chloro-3-trifluoromethylbenzoic acidMFCD007924152-CHLORO-3-(TRIFLUOROMETHYL)BENZOICACID2-Chloro-3-trifluoromethyl benzoic acid2-Chloro-3-trifluoromethyl-benzoic acidBenzoic acid, 2-chloro-3-(trifluoromethyl)-

Weitere Namen anzeigen

RARECHEM AL BE 04753-Carboxy-2-chlorobenzotrifluoride2-Chloro-3-(trifluoromethyl)benzoicacid98%2-Chloro-3-(trifluoromethyl)benzoic acid 98%2-Chloro-3-(trifluoromethyl)benzoic acid, 97+%

SCHEMBL422330Benzoic acid, 2-chloro-3-(triflSBB0526372-Chloro-3-trifluromethylbenzoic acidAKOS005258234AC-3938PS-77892-chloro-3-(triflouromethyl)benzoic acid

Datenbank-Bezeichner

CAS: 39226-97-6
PubChem CID: 2736677
DTXSID: DTXSID80371523
EC Number: 630-049-9
Nikkaji: J724.660I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 229

Physikochemische Eigenschaften

Schmelzpunkt: 132 · 132-136°C
Siedepunkt: 280 ℃ · 280℃
Dichte: 1.523 · 1.523
Flammpunkt: 123 ℃ · 123℃
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: 2.45 · 2.45±0.25(Predicted)
Farbe: White
InChI: InChI=1S/C8H4ClF3O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: AXOAWWUSRZCGKS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C(F)(F)F)=C1Cl
CAS Datenbank: 39226 · 39226-97-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 6 reports by companies from 3 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.

Gefahrenhinweise

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

Sicherheitsdaten

hs_code: 2916399090
risk_code: 36/37/38-37/38-36
hazard_code: Xi
safety_code: 26-36-37
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwenden2-Chloro-3-(trifluoromethyl)benzoic Acid is a reactant in the preparation of trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.