3-Fluor-p-toluylsaeure

3-Fluoro-p-toluic acid

HCID 67687

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Grundinformationen

CAS: 350-28-7
Standard-SMILES: Cc1ccc(C(=O)O)cc1F
InChIKey: XUQCONCMPCVUDM-UHFFFAOYSA-N
Summenformel: C8H7FO2
Durchschnittliche Molmasse: 154,14 g/mol
Monoisotopische Masse: 154,04300768

Namen und Bezeichner

Bevorzugter Name: 3-Fluoro-p-toluic acid
IUPAC: 3-fluoro-4-methylbenzoic acid
Lokaler Name: 3-Fluor-p-toluylsaeure
Englischer Name: 3-Fluoro-4-methylbenzoic acid
Summenformel: C8H7FO2
Molmasse: 154.14

Namen und Synonyme

3-Fluoro-4-methylbenzoic acid350-28-73-Fluoro-p-toluic acidEINECS 206-498-83-fluoro-tolic acidDTXSID50188529NSC 56683RefChem:501927DTXCID60111020206-498-8InChI=1/C8H7FO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,113-Fluoro-4-Methyl-Benzoic Acid

Weitere Namen anzeigen

RARECHEM AL BO 0761TIMTEC-BB SBB0040343-FFLUORO-4-METHYLBENZOIC ACID3-Fluoro-4-methylbenzoicacid97%3-Fluoro-4-methylbenzoicAcid>Benzoic acid, 3-fluoro-4-methyl-3-Fluoro-4-methylbenzoic acid 97%3-Fluoro-4-Methylbenzoic acid, 97% 2.5GR

BENZOIC ACID, 3-FLUORO-4-METHYL-MFCD000024903-fluoro4-methylbenzoic acidSTL169011BH-0441SY013052F0552AB00443495-03

Datenbank-Bezeichner

CAS: 350-28-7
PubChem CID: 67687
DTXSID: DTXSID50188529
EC Number: 206-498-8
Nikkaji: J193.814B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 169 · 169-171 °C (lit.)
Siedepunkt: 203.5 °C · 203.5°C (rough estimate)
Dichte: 1.185 · 1.1850 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 4.03 · 4.03±0.10(Predicted)
Farbe: White to Light yellow
BRN: 2574141 · 2574141
InChI: 1S/C8H7FO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: XUQCONCMPCVUDM-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1F)C(O)=O
CAS Datenbank: 350 · 350-28-7(CAS DataBase Reference)

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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-24/25-22-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3-fluoro-4-methyl-: ACTIVE

Anwendungen

Verwenden3-Fluoro-4-toluic Acid was used in the synthesis of cyclooxygenase selective and orally active antiinflammatory agents. It was also used to prepare benzamide derivatives as Bcr-Abl kinase inhibitors.