3-hydroxy-1,2,3-benzotriazin-4(3H)-one

HCID 73026CAS 28230-32-2

Substructure search Find similar structures

Basic information

Standard SMILES: O=c1c2ccccc2nnn1O
InChIKey: HJBLUNHMOKFZQX-UHFFFAOYSA-N
Molecular formula: C7H5N3O2
Average molar mass: 163.13 g/mol
Monoisotopic mass: 163.0381764

Names & identifiers

Preferred name: 3-hydroxy-1,2,3-benzotriazin-4(3H)-one
IUPAC: 3-hydroxy-1,2,3-benzotriazin-4-one
English name: 3-Hydroxy-1,2,3-benzotriazin-4(3H)-one
Molecular formula: C7H5N3O2
Molecular weight: 163.13

Names & synonyms

28230-32-23-Hydroxy-1,2,3-benzotriazin-4(3H)-one3-hydroxy-1,2,3-benzotriazin-4-one3,4-Dihydro-3-hydroxy-4-oxo-1,2,3-benzotriazineZ5000NB5EL3-HYDROXY-3,4-DIHYDRO-1,2,3-BENZOTRIAZIN-4-ONEEINECS 248-916-1NSC 279266NSC-279266UNII-Z5000NB5ELHJBLUNHMOKFZQX-UHFFFAOYSA-DTXSID10182487

Show more names

HOOBTDHBTDHOBT3-hydroxy-3,4-dihydrobenzotriazine-4-oneODHBTHODHBTHOOBt, DHBTHODHBT (DHBT)3-Hydroxy-1,2,3-ben

3-hydroxy-4-oxo-3,4-dihydro-1,2,3-benzotriazine3-hydroxy-1,2,3-benzotriazine-4(3h)-one3-Hydroxy-3,4-dihydro-4-oxo-1,2,3-benzotriazineRefChem:94057DTXCID20104978248-916-1HJBLUNHMOKFZQX-UHFFFAOYSA-NInChI=1/C7H5N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h1-4,12H

Database identifiers

CAS: 28230-32-2
PubChem CID: 73026
DTXSID: DTXSID10182487
ChEMBL: CHEMBL6152734
UNII: Z5000NB5EL
EC Number: 248-916-1
Nikkaji: J236.202C

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 65.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 184 · 184-189°C
Boiling point: 290.19 °C · 290.19°C (rough estimate)
Density: 1.041 · 1.041(20.0000℃)
refractive index: 20 · n20/D 1.476
Flash point: 58 °C · 58 °C
storage temp.: 2 · 2-8°C
solubility: 1 % · Soluble in water or 1% acetic acid
form: Powder
pka: 7.78 · 7.78±0.20(Predicted)
color: 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 DataBase Reference: 28230 · 28230-32-2(CAS DataBase Reference)
FDA UNII: 5000 NB5EL · Z5000NB5EL
Symbol(GHS): 1 · GHS01,GHS07
Signal word: Danger
Hazard statements: 201 · H201-H335-H319-H315
Precautionary statements: 210 · P210-P230-P240-P250-P280-P370+P380-P372-P373-P401-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: T,E,Xi
Risk Statements: 20 · 20/21-36/37/38-2-1-61
Safety Statements: 53 · 53-26-35-36/37-45-37/39-36
RIDADR: 3379 · UN 3379 3/PG 1
WGK Germany: 3 · 3
F: 10 · 10-21
HS Code: 29339900 · 29339900

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H201 (97.5%): (Deleted) Explosive; mass 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 information

Hazard Classes and CategoriesExpl. 1.1 (97.5%)

Safety data

F: 10-21
wgk: 3
ridadr: UN 3379 3/PG 1
hs_code: 29339900
risk_code: 20/21-36/37/38-2-1-61
Signal word: Danger
Symbol(GHS): GHS01,GHS07
hazard_code: T,E,Xi
safety_code: 53-26-35-36/37-45-37/39-36
Hazard statements: H201-H335-H319-H315
Precautionary statements: P210-P230-P240-P250-P280-P370+P380-P372-P373-P401-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362