5-Methylisoxazol-3-carboxylsure

3-Methyl-5-isoxazolecarboxylic acid

HCID 76947CAS 3405-77-4

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Grundinformationen

Standard-SMILES: Cc1cc(C(=O)O)no1
InChIKey: BNMPIJWVMVNSRD-UHFFFAOYSA-N
Summenformel: C5H5NO3
Durchschnittliche Molmasse: 127,1 g/mol
Monoisotopische Masse: 127,02694302

Überblick

N1 same as NM; RN given refers to parent cpd

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-5-isoxazolecarboxylic acid
IUPAC: 5-methyl-1,2-oxazole-3-carboxylic acid
Lokaler Name: 5-Methylisoxazol-3-carboxylsure
Englischer Name: 5-Methylisoxazole-3-carboxylic acid
Summenformel: C5H5NO3
Molmasse: 127.1

Namen und Synonyme

RefChem:503976225-454-93-Methyl-5-isoxazolecarboxylic acid4857-42-55-carboxy-3-methylisoxazole5-Methylisoxazole-3-carboxylic acid3405-77-45-methyl-1,2-oxazole-3-carboxylic acidMFCD013181625-methyl-3-isoxazolecarboxylic acid3-ISOXAZOLECARBOXYLIC ACID, 5-METHYL-3-CARBOXY-5-METHYLISOXAZOLE

Weitere Namen anzeigen

5-Methylisooxazole-3-carboxylic acidAKOS PAO-1374BUTTPARK 27\08-47TIMTEC-BB SBB0054375-Methyl-isoxazol-3-carboxylic acid5-Methyl-3-isooxazolecarboxylic acid3-Isoxazolecarboxylicacid, 5-Methyl-

1267623-84-6EINECS 222-289-4UNII-YZP807C30GYZP807C30GSTR04361EINECS 225-454-9STK260850AKOS000263471

Datenbank-Bezeichner

CAS: 3405-77-4、4857-42-5
PubChem CID: 76947
DTXSID: DTXSID10878772
UNII: YZP807C30G
EC Number: 222-289-4、225-454-9
Nikkaji: J24.399J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 125

Experimentelle und physikochemische Eigenschaften

LogP0.68

Physikochemische Eigenschaften

Schmelzpunkt: 168 °C · 168 °C
Siedepunkt: 312.5 · 312.5±22.0 °C(Predicted)
Dichte: 1.348 · 1.348±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 3.46 · 3.46±0.10(Predicted)
Farbe: Off-White to Pale Beige
BRN: 114094 · 114094
InChI: InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)6-9-3/h2H,1H3,(H,7,8)
InChIKey: BNMPIJWVMVNSRD-UHFFFAOYSA-N
SMILES: O1C(C)=CC(C(O)=O)=N1
CAS Datenbank: 3405 · 3405-77-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 10% (1 of 10) of reports.

Warning

H315 (90%): 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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger