CAS 81721-87-1 6-Nitro-2H-1,4-benzoxazin-3(4H)-one (HCID 2763683)

Substructure search Find similar structures

Basic information

CAS: 81721-87-1
Standard SMILES: O=C1COc2ccc([N+](=O)[O-])cc2N1
InChIKey: UNYXDJBNODSRRC-UHFFFAOYSA-N
Molecular formula: C8H6N2O4
Average molar mass: 194.14 g/mol
Monoisotopic mass: 194.03275668

Names & identifiers

Preferred name: 6-Nitro-2H-1,4-benzoxazin-3(4H)-one
IUPAC: 6-nitro-4H-1,4-benzoxazin-3-one
English name: 6-Nitro-2H-1,4-benzoxazin-3(4H)-one
Molecular formula: C8H6N2O4
Molecular weight: 194.14

Names & synonyms

81721-87-16-Nitro-2H-1,4-benzoxazin-3(4H)-one6-Nitro-4H-benzo[1,4]oxazin-3-oneDTXSID103770936-Nitro-4H-benzo(1,4)oxazin-3-oneRefChem:544081DTXCID10328121625-359-66-nitro-2H-benzo[b][1,4]oxazin-3(4H)-one6-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one6-nitro-4H-1,4-benzoxazin-3-oneMFCD03425744

Show more names

SALOR-INT L168017-1EA6-Nitro-2H-1,4-Benzoxazine-3-One6-Nitro-2H-1,4-benzoxazin-3(4H)-on6-Nitro-2H-1,4-benzoxazin-3(4H)-one ,98%

2H-1,4-Benzoxazin-3(4H)-one, 6-nitro-6-Nitro-2H-[1,4]benzoxazin-3(4H)-oneSCHEMBL304014SCHEMBL31490264SBB056033STK661392AKOS0012991986-nitro-2H-benzo[1,4]oxazin-3-one

Database identifiers

CAS: 81721-87-1
PubChem CID: 2763683
DTXSID: DTXSID10377093
EC Number: 625-359-6

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 84.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 263

Physicochemical properties

Melting point: 236 · 236-240 °C
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
color: White to Orange to Green
InChI: 1S/C8H6N2O4/c11-8-4-14-7-2-1-5(10(12)13)3-6(7)9-8/h1-3H,4H2,(H,9,11)
InChIKey: UNYXDJBNODSRRC-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2OCC(=O)Nc2c1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes