7-Fluoroisatin

HCID 586418CAS 317-20-4

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Basic information

Standard SMILES: O=C1Nc2c(F)cccc2C1=O
InChIKey: HGBGVEOXPHGSOS-UHFFFAOYSA-N
Molecular formula: C8H4FNO2
Average molar mass: 165.12 g/mol
Monoisotopic mass: 165.02260659

Names & identifiers

Preferred name: 7-Fluoroisatin
IUPAC: 7-fluoro-1H-indole-2,3-dione
English name: 7-Fluoroisatin
Molecular formula: C8H4FNO2
Molecular weight: 165.12

Names & synonyms

7-Fluoroisatin317-20-4DTXSID90342986RefChem:546496DTXCID80294066626-799-17-Fluoro-1H-indole-2,3-dione7-fluoroindoline-2,3-dione1H-Indole-2,3-dione, 7-fluoro-7-fluoro-2,3-dihydro-1H-indole-2,3-dioneMFCD015695087-Fluoroindole-2,3-dione

Show more names

7-Flouroisatin7-FL7-Fluoroisation7-FLUOROISATINE7- fluorineisatinBUTTPARK 24\07-377-Fluoroisatin>

7-Fluoroisatin Form I7-Fluoro-2,3-dihydro-1H-indol-2,3-dioneBDBM228227-fluoro-1 H-indole-2,3-dioneBBL017011CS-W009274AB09245EN300-73880

Database identifiers

CAS: 317-20-4
PubChem CID: 586418
DTXSID: DTXSID90342986
ChEMBL: CHEMBL224988
EC Number: 626-799-1
Nikkaji: J2.087.258F

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 241

Physicochemical properties

Melting point: 192 · 192-196°C
Density: 1.477 · 1.477±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 8.44 · 8.44±0.20(Predicted)
form: powder to crystal
color: Light yellow to Brown
Water Solubility: Sparingly Soluble in water (0.022 g/L)
InChI: InChI=1S/C8H4FNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
InChIKey: HGBGVEOXPHGSOS-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2F)C(=O)C1=O
CAS DataBase Reference: 317 · 317-20-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-43
Safety Statements: 37 · 37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29337900 · 29337900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralSkin · Acute Tox. 4 OralSkin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.