CAS 1195768-18-3 Methyl 3-amino-2-fluorobenzoate (HCID 46311080)

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Grundinformationen

CAS: 1195768-18-3
Standard-SMILES: COC(=O)c1cccc(N)c1F
InChIKey: UOYDNSRSUSNCKS-UHFFFAOYSA-N
Summenformel: C8H8FNO2
Durchschnittliche Molmasse: 169,15 g/mol
Monoisotopische Masse: 169,05390672

Namen und Bezeichner

Bevorzugter Name: Methyl 3-amino-2-fluorobenzoate
IUPAC: methyl 3-amino-2-fluorobenzoate
Englischer Name: methyl 3-amino-2-fluorobenzoate
Summenformel: C8H8FNO2
Molmasse: 169.15

Namen und Synonyme

METHYL 3-AMINO-2-FLUOROBENZOATE1195768-18-3Benzoic acid, 3-amino-2-fluoro-, methyl esterDTXSID80673195RefChem:815143DTXCID90623944629-868-43-amino-2-fluoro-benzoic acid methyl esterMFCD12923265methyl 3-amino-2-fluoro-benzoate3-amino-2-fluoroBenzoic acid Methyl esterVXB76818

Weitere Namen anzeigen

2-Fluoro-3-(methoxycarbonyl)anilineCL029KML-71KML-103Methyl 2-fluoro-3-aminobenzoate2-Fluoro-3-aminobenzoic acid methyl ester3-?amino-?2-?fluoro-?, methyl ester Benzoic acid

AKOS016006681AS-42407CS-0038763M2868EN300-94294Z1255462598methyl3-amino-2-fluorobenzoateAMY30204

Datenbank-Bezeichner

CAS: 1195768-18-3
PubChem CID: 46311080
DTXSID: DTXSID80673195
EC Number: 629-868-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 52,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 174

Physikochemische Eigenschaften

Siedepunkt: 282.6 · 282.6±25.0 °C(Predicted)
Dichte: 1.264 · 1.264±0.06 g/cm3(Predicted)
Brechungsindex: 1.557 to · 1.5570 to 1.5610
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
Aggregatzustand: clear liquid
pka: 2.06 · 2.06±0.10(Predicted)
Farbe: Colorless to Light orange to Yellow
InChI: InChI=1S/C8H8FNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,10H2,1H3
InChIKey: UOYDNSRSUSNCKS-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(N)=C1F
CAS Datenbank: 1195768 · 1195768-18-3

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (37.5%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 07-07-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17945

Hazard Classes and CategoriesFlam. Liq. 3 (37.5%)

Sicherheitsdaten

hs_code: 2922498590

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 3-amino-2-fluorobenzoate is an important compound during the synthesis of Dabrafenib. Dabrafenib is a type of kinase inhibitor that is commonly prescribed to individuals suffering from certain forms of melanoma, non-small cell lung cancer, and thyroid cancer.