6-Fluoro-2H-1,4-benzoxazin-3(4H)-one

HCID 302897

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Basic information

CAS: 398-63-0
Standard SMILES: O=C1COc2ccc(F)cc2N1
InChIKey: ZKNRUFWEZPGGQP-UHFFFAOYSA-N
Molecular formula: C8H6FNO2
Average molar mass: 167.14 g/mol
Monoisotopic mass: 167.0382566

Names & identifiers

Preferred name: 6-Fluoro-2H-1,4-benzoxazin-3(4H)-one
IUPAC: 6-fluoro-4H-1,4-benzoxazin-3-one
English name: 6-FLUORO-2H-1,4-BENZOXAZIN-3(4H)-ONE
Molecular formula: C8H6FNO2
Molecular weight: 167.14

Names & synonyms

398-63-06-Fluoro-2H-1,4-benzoxazin-3(4H)-oneARL288XM2PNSC 190642NSC-190642DTXSID401928722H-1,4-Benzoxazin-3(4H)-one, 6-fluoro-6-FLUORO-4H-BENZO(1,4)OXAZIN-3-ONE6-FLUORO-4H-BENZO[1,4]OXAZIN-3-ONERefChem:104629DTXCID80115363625-850-5

Show more names

BUTTPARK 120\07-742H-1,4-Benzoxazin-3(4H)-one,6-fluoro-JRH-03204, 6-Fluoro-2H-benzo[b][1,4]oxazin-3(4H)-one, 97%

6-FLUORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE6-Fluoro-2H-benzo[b][1,4]oxazin-3[4H]-one6-fluoro-4H-1,4-benzoxazin-3-one6-fluoro-2,4-dihydro-1,4-benzoxazin-3-oneMFCD03424565NSC190642UNII-ARL288XM2P6-FLUORO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE

Database identifiers

CAS: 398-63-0
PubChem CID: 302897
DTXSID: DTXSID40192872
UNII: ARL288XM2P
EC Number: 625-850-5
Nikkaji: J2.884.375E

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 197

Physicochemical properties

Melting point: 207 · 207-211 °C(lit.)
Boiling point: 322.9 · 322.9±42.0 °C(Predicted)
Density: 1.347 · 1.347±0.06 g/cm3(Predicted)
form: solid
pka: 13.69 · 13.69±0.20(Predicted)
InChI: 1S/C8H6FNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChIKey: ZKNRUFWEZPGGQP-UHFFFAOYSA-N
SMILES: Fc1ccc2OCC(=O)Nc2c1
FDA UNII: 288 XM2P · ARL288XM2P
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: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2934999090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesDue to the presence of halogen (F) at C-6 position in 6-fluoro-2H-1,4-benzoxazin-3(4H)-one (in active form), it exhibits phytotoxic activity.

General DescriptionDue to the presence of halogen (F) at C-6 position in 6-fluoro-2H-1,4-benzoxazin-3(4H)-one (in active form), it exhibits phytotoxic activity.