CAS 84478-41-1 1H-Isoindole-1,3(2H)-dione, 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro- (HCID 158651)

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Basic information

CAS: 84478-41-1
Standard SMILES: O=C1C2=C(CCCC2)C(=O)N1c1cc(O)c(Cl)cc1F
InChIKey: CGWJDVCUCCBSNL-UHFFFAOYSA-N
Molecular formula: C14H11ClFNO3
Average molar mass: 295.69 g/mol
Monoisotopic mass: 295.04114911

Names & identifiers

Preferred name: 1H-Isoindole-1,3(2H)-dione, 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro-
IUPAC: 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
English name: 1H-Isoindole-1,3(2H)-dione, 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro-
Molecular formula: C14H11ClFNO3
Molecular weight: 295.69

Names & synonyms

1H-Isoindole-1,3(2H)-dione, 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro-84478-41-1DTXSID00233457RefChem:239321DTXCID00155948SCHEMBL5318626SCHEMBL5318631SCHEMBL30566778CGWJDVCUCCBSNL-UHFFFAOYSA-N2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dioneAKOS024343700N-(2-fluoro-4-chloro-5-hydroxyphenyl)-3,4,5,6-tetrahydrophthalimide

Show more names

N-(2-fluoro-4-chloro-5-hydroxypheyl) 3,4,5,6-tetrahydrophthalimideN-(2-fluoro-4-chloro-5-hydroxypheyl)-3,4,5,6-tetrahydrophthalimideN-(4-chloro-2-fluoro-5-hydroxy-phenyl)-3,4,5,6-tetrahydrophthalimideN-(4-chloro-2-fluoro-5-hydroxyphenyl)-3,4,5,6-tetrahydrophthalimide2-(4-CHLORO-2-FLUORO-5-HYDROXY-PHENYL)-4,5,6,7-TETRAHYDRO-ISOINDOLE-1,3-DIONE2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione2-(4-Chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-dione

Database identifiers

CAS: 84478-41-1

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 20
Formal charge: 0
Complexity: 465

Physicochemical properties

Melting point: 151 °C · 151 °C
Boiling point: 482.9 · 482.9±45.0 °C(Predicted)
Density: 1.55 · 1.55±0.1 g/cm3(Predicted)
pka: 8.13 · 8.13±0.23(Predicted)

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)

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