CAS 30683-38-6 4,5,6,7-Tetrafluoro-1H-indole-3-carbaldehyde (HCID 2776702)

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Basic information

CAS: 30683-38-6
Standard SMILES: O=Cc1c[nH]c2c(F)c(F)c(F)c(F)c12
InChIKey: BHGCCJJOMNIVOA-UHFFFAOYSA-N
Molecular formula: C9H3F4NO
Average molar mass: 217.12 g/mol
Monoisotopic mass: 217.0150766

Names & identifiers

Preferred name: 4,5,6,7-Tetrafluoro-1H-indole-3-carbaldehyde
IUPAC: 4,5,6,7-tetrafluoro-1H-indole-3-carbaldehyde
English name: 4,5,6,7-TETRAFLUOROINDOLE-3-CARBOXALDEHYDE
Molecular formula: C9H3F4NO
Molecular weight: 217.12

Names & synonyms

30683-38-64,5,6,7-tetrafluoro-1H-indole-3-carbaldehydeDTXSID10380229RefChem:285105DTXCID503312554,5,6,7-Tetrafluoroindole-3-CarboxaldehydeMFCD002367181H-Indole-3-carboxaldehyde, 4,5,6,7-tetrafluoro-4,5,6,7-tetrafluoro-1h-indole-3-carboxaldehydeC9H3F4NOSCHEMBL671165SCHEMBL29954858

Show more names

4,5,6,7-Tetrafluoro-1H-indole-3-carboxaldehyde98%4,5,6,7-Tetrafluoro-1H-indole-3-carboxaldehyde 98%4,5,6,7-Tetrafluoro-1H-indole-3-carboxaldehyde 95+%

BHGCCJJOMNIVOA-UHFFFAOYSA-NSBB0523263-formyl-4,5,6,7-tetrafluoroindoleAKOS015854301FS-5844SY0624864,5,6,7-tetrafluoroindole-3-carbaldehydeDB-047835

Database identifiers

CAS: 30683-38-6
PubChem CID: 2776702
DTXSID: DTXSID10380229
EC Number: 671-402-7

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 32.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 264

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 234 · 234-236°C
Boiling point: 340.6 · 340.6±37.0 °C(Predicted)
Density: 1.665 · 1.665±0.06 g/cm3(Predicted)
pka: 12.01 · 12.01±0.30(Predicted)
form: solid
InChI: 1S/C9H3F4NO/c10-5-4-3(2-15)1-14-9(4)8(13)7(12)6(5)11/h1-2,14H
InChIKey: BHGCCJJOMNIVOA-UHFFFAOYSA-N
SMILES: Fc1c(F)c(F)c2c(C=O)c[nH]c2c1F
CAS DataBase Reference: 30683 · 30683-38-6(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.