3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

HCID 706121

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Basic information

CAS: 134997-87-8
Standard SMILES: O=C1COc2ccc(C(=O)O)cc2N1
InChIKey: CIYUDMUBYRVMLP-UHFFFAOYSA-N
Molecular formula: C9H7NO4
Average molar mass: 193.16 g/mol
Monoisotopic mass: 193.0375077

Names & identifiers

Preferred name: 3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
IUPAC: 3-oxo-4H-1,4-benzoxazine-6-carboxylic acid
English name: 3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
Molecular formula: C9H7NO4
Molecular weight: 193.16

Names & synonyms

134997-87-83-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acidDTXSID20351647RefChem:281502DTXCID00302713818-928-73-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-6-CARBOXYLIC ACIDMFCD030366473-oxo-4H-1,4-benzoxazine-6-carboxylic acid2H-1,4-Benzoxazine-6-carboxylic acid, 3,4-dihydro-3-oxo-Oprea1_565476SCHEMBL532793

Show more names

3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carboxylic acidZERO/005343BAS 06481766BUTTPARK 120\07-50IFLAB-BB F2124-0613TIMTEC-BB SBB0054013-keto-4H-1,4-benzoxazine-6-carboxylic acid

STL249174AKOS025285395MB02577TS-002653-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-carboxylic acid3-oxo-2H,4H-benzo[e]1,4-oxazaperhydroine-6-carboxylic acid3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-6-CARBOXYLICACID-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carboxylic acid

Database identifiers

CAS: 134997-87-8
PubChem CID: 706121
DTXSID: DTXSID20351647
EC Number: 818-928-7

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 266

Physicochemical properties

Melting point: 310 · 310-314 °C
Boiling point: 471.4 · 471.4±45.0 °C(Predicted)
Density: 1.459 · 1.459±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
form: Solid
pka: 4.1 · 4.10±0.20(Predicted)
color: Off-White to Light Brown
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.