4-Methyl-3-(trifluoromethyl)benzoic acid

HCID 2775592CAS 261952-01-6

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Grundinformationen

Standard-SMILES: Cc1ccc(C(=O)O)cc1C(F)(F)F
InChIKey: CAPKAYDTKWGFQB-UHFFFAOYSA-N
Summenformel: C9H7F3O2
Durchschnittliche Molmasse: 204,15 g/mol
Monoisotopische Masse: 204,03981412

Namen und Bezeichner

Bevorzugter Name: 4-Methyl-3-(trifluoromethyl)benzoic acid
IUPAC: 4-methyl-3-(trifluoromethyl)benzoic acid
Englischer Name: 4-Methyl-3-(trifluoromethyl)benzoic acid
Summenformel: C9H7F3O2
Molmasse: 204.15

Namen und Synonyme

4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-6DTXSID30379599RefChem:99768DTXCID30330625607-883-7Benzoic acid, 4-methyl-3-(trifluoromethyl)-MFCD016315924-methyl-3-trifluoromethylbenzoic acid4-Methyl-3-(trifluoromethyl)benzoicacid3-trifluoromethyl-4-methyl benzoic acid4-methyl-3-trifluoromethyl-benzoic acid

Weitere Namen anzeigen

MTF-BOA-4MERARECHEM AL BO 09603-TRIFLUOROMETHYL-P-TOLUIC ACID5-Carboxy-2-methylbenzotrifluoride4-Methyl-3-(trifluoromethyl)benzoicAcid>3-TRIFLUOROMETHYL-4-METHYL BENZOIC ACID,98%4-Methyl-3-(trifluoromethyl)benzoic acid, 95+%4-Methyl-3-(trifluoromethyl)benzoic acid, 97+%

3-(trifluoromethyl)-4-methylbenzoic acidSCHEMBL374174SCHEMBL6304560SCHEMBL295283803-(Trifluoromethyl)-p-toluic AcidSBB065756AKOS005063922AC-4001

Datenbank-Bezeichner

CAS: 261952-01-6
PubChem CID: 2775592
DTXSID: DTXSID30379599
EC Number: 607-883-7
Nikkaji: J2.885.565F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 225

Physikochemische Eigenschaften

Schmelzpunkt: 182 · 182-186°C
Siedepunkt: 268.6 · 268.6±40.0 °C(Predicted)
Dichte: 1.345 · 1.345±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.94 · 3.94±0.10(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey: CAPKAYDTKWGFQB-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1
CAS Datenbank: 261952 · 261952-01-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 82.6% (38 of 46) of all reports.

Warning

H315 (17.4%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (17.4%)

Sicherheitsdaten

hs_code: 29163100
risk_code: 36/37/38-26/27/28-36-22
hazard_code: Xi,T+,Xn
safety_code: 26-37/39-24/25-37
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Methyl-3-(trifluoromethyl)benzoic acid, can be used as an intermediate in the synthesis of Bafetinib (B109050), which is a substituted benzamide derivative structurally related to STI-571 (Imatinib Mesylate). It was identified as highly potent Bcr-Abl kinase inhibitor. It is a COVID19-related research product.