3-Hydroxy-1,2,3-benzotriazin-4(3H)-on

HOOBT · DHBT · DHOBT · 3-hydroxy-3,4-dihydrobenzotriazine-4-one · 3,4-DIHYDRO-3-HYDROXY-4-OXO-1,2,3-BENZOTRIAZINE · ODHBT · HODHBT · HOOBt, DHBT

Identifikatoren & physikalische Daten

CAS No.	28230-32-2
Summenformel	C7H5N3O2
Durchschnittliche Molmasse	163,13 g/mol
Monoisotopische Masse	163,0381764 g/mol
SMILES	O=c1c2ccccc2nnn1O
InChIKey	HJBLUNHMOKFZQX-UHFFFAOYSA-N
PubChem CID	73026
ChEMBL	CHEMBL6152734
EC No.	248-916-1
DTXSID	DTXSID10182487
Lokaler Name	3-Hydroxy-1,2,3-benzotriazin-4(3H)-on

XLogP	0,3
Polarare Oberfläche (TPSA)	65,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	0
Schwere Atome	12
Formalladung	0
Komplexität	229
Schmelzpunkt	184-189°C
Siedepunkt	290.19°C (rough estimate)
Dichte	1.041(20.0000℃)
Brechungsindex	n20/D 1.476
Flammpunkt	58 °C
Lagerbedingungen	2-8°C
Löslichkeit	Soluble in water or 1% acetic acid
Aggregatzustand	Powder
pKa (Säurekonstante)	7.78±0.20(Predicted)
Farbe	White to off-white
InChI	InChI=1S/C7H5N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h1-4,12H
InChIKey	HJBLUNHMOKFZQX-UHFFFAOYSA-N
SMILES	N1C2=CC=CC=C2C(=O)N(O)N=1
CAS Datenbank	28230-32-2(CAS DataBase Reference)

GHS-Einstufung	DangerH201 (97.5%): (Deleted) Explosivemass explosion hazard [Danger Explosives]P210, P230, P240, P250, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P380, P372, P373, P401, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Expl. 1.1 (97.5%)
F	10-21
Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	UN 3379 3/PG 1
Zollcode	29339900
R-Sätze (R)	20/21-36/37/38-2-1-61
Gefahrensymbole	T,E,Xi
Sicherheitshinweise (S)	53-26-35-36/37-45-37/39-36

Used as additive to improve yields and decrease racemization in DCC-promoted peptide synthesis.