4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid

HCID 7127808

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Grundinformationen

CAS: 95124-68-8
Standard-SMILES: Cc1nc(-c2ccc(C(=O)O)cc2)no1
InChIKey: DTKAUYQBZSOHRJ-UHFFFAOYSA-N
Summenformel: C10H8N2O3
Durchschnittliche Molmasse: 204,18 g/mol
Monoisotopische Masse: 204,05349212

Namen und Bezeichner

Bevorzugter Name: 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid
IUPAC: 4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
Englischer Name: 4-(5-METHYL-1,2,4-OXADIAZOL-3-YL)BENZOIC ACID
Summenformel: C10H8N2O3
Molmasse: 204.18

Namen und Synonyme

4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid95124-68-8DTXSID30427807RefChem:288329DTXCID10378641630-174-9MFCD06797475Benzoic acid, 4-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(5-Methyl-124-oxadiazol-3-yl)benzoic acid4-(5-methyl-[1,2,4]oxadiazol-3-yl)-benzoic acid3-(4-Carboxyphenyl)-5-methyl-1,2,4-oxadiazole4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoicAcid

Weitere Namen anzeigen

SCHEMBL326978orb3022724TPL0306DTKAUYQBZSOHRJ-UHFFFAOYSA-NALBB-032156STR07800SBB093273AKOS009463141

Datenbank-Bezeichner

CAS: 95124-68-8
PubChem CID: 7127808
DTXSID: DTXSID30427807
EC Number: 630-174-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 76,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 239

Physikochemische Eigenschaften

Schmelzpunkt: 262 °C · 262 °C
Siedepunkt: 405.1 · 405.1±47.0 °C(Predicted)
Dichte: 1.336 · 1.336±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
pka: 3.38 · 3.38±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 3 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.