1,2-Benzoxazole-3-carboxylic acid

HCID 2735445

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Grundinformationen

CAS: 28691-47-6
Standard-SMILES: O=C(O)c1noc2ccccc12
InChIKey: VPYXATIIMHQAPR-UHFFFAOYSA-N
Summenformel: C8H5NO3
Durchschnittliche Molmasse: 163,13 g/mol
Monoisotopische Masse: 163,02694302

Namen und Bezeichner

Bevorzugter Name: 1,2-Benzoxazole-3-carboxylic acid
IUPAC: 1,2-benzoxazole-3-carboxylic acid
Englischer Name: 1,2-Benzisoxazole-3-carboxylic acid
Summenformel: C8H5NO3
Molmasse: 163.13

Namen und Synonyme

1,2-benzisoxazole-3-carboxylic acid1,2-benzoxazole-3-carboxylic acidRefChem:411309820-845-6Benzo[d]isoxazole-3-carboxylic Acid28691-47-6MFCD066597863-benzisoxazolecarboxylic acidSCHEMBL496601benzo(d)isoxazole-3-carboxylic acidAKOS006228690EN300-147407

Weitere Namen anzeigen

Zonisamide Impurity 8Benzisoxazole-3-carboxylic acid1,2-Benzo[d]oxazol-3-carboxylic acid1,2-Benzisoxazole-3-carboxylicacid(8CI,9CI)1,2-benzoxazole-3-carboxylic acid1,2-BenzoOxazole-3-carboxylic acid

benzisoxazole-3-carboxylicFT-07017783-carboxy-l,2-benzisoxazoleA8473753-carboxy-1,2-benzisoxazoleDTXSID70370727VPYXATIIMHQAPR-UHFFFAOYSA-NBenzo[d]isoxazole-3-carboxylicAcid

Datenbank-Bezeichner

CAS: 28691-47-6
PubChem CID: 2735445
DTXSID: DTXSID70370727
EC Number: 820-845-6
Nikkaji: J598.432G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 195

Physikochemische Eigenschaften

Schmelzpunkt: 145 · 145-146 °C
Siedepunkt: 379.8 · 379.8±15.0 °C(Predicted)
Dichte: 1.455 · 1.455±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: 2.32 · 2.32±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.