2H-1,3-Benzoxazine-2,4(3H)-dione

carsalam · 2H-Benzo[e][1,3]oxazine-2,4(3H)-dione · ruhmal · Casalen · Caxaran · Kasaron · beaprine · Cacharon

Identifikatoren & physikalische Daten

CAS No.	2037-95-8
Summenformel	C8H5NO3
Durchschnittliche Molmasse	163,13 g/mol
Monoisotopische Masse	163,02694302 g/mol
SMILES	O=c1[nH]c(=O)c2ccccc2o1
InChIKey	OAYRYNVEFFWSHK-UHFFFAOYSA-N
PubChem CID	16258
ChEMBL	CHEMBL1720051
ChEBI	CHEBI:134794
EC No.	606-541-4
DTXSID	DTXSID3046584

XLogP	1
Polarare Oberfläche (TPSA)	55,4
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	0
Schwere Atome	12
Formalladung	0
Komplexität	226
Collision Cross Section	127.67 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
Schmelzpunkt	228-232 °C(lit.)
Dichte	1.402±0.06 g/cm3(Predicted)
Dampfdruck	0.73-1.27Pa at 89.94-107.94℃
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	DMSO : ≥ 40 mg/mL (245.20 mM)
Aggregatzustand	Solid
pKa (Säurekonstante)	9.16±0.20(Predicted)
Farbe	White to off-white
Merck	13,1879
InChI	InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)
InChIKey	OAYRYNVEFFWSHK-UHFFFAOYSA-N
SMILES	O1C2=CC=CC=C2C(=O)NC1=O
LogP (Verteilungskoeffizient)	0.78-0.88 at 20℃

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.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.
Regulatorische Informationen	Status: Active Update: 23-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24953Status: Active Update: 07-06-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32059
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	3
Zollcode	2934999090
RTECS-Nr.	DM3110000
R-Sätze (R)	22
Gefahrensymbole	Xn
Sicherheitshinweise (S)	36
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Acute Tox. 4 Oral

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