5-fluoro-1H-indole-3-carbaldehyde

HCID 259089CAS 2338-71-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=Cc1c[nH]c2ccc(F)cc12
InChIKey: YUAJKGBLPVLADK-UHFFFAOYSA-N
Molecular formula: C9H6FNO
Average molar mass: 163.15 g/mol
Monoisotopic mass: 163.04334203

Names & identifiers

Preferred name: 5-fluoro-1H-indole-3-carbaldehyde
IUPAC: 5-fluoro-1H-indole-3-carbaldehyde
English name: 5-Fluoroindole-3-carboxaldehyde
Molecular formula: C9H6FNO
Molecular weight: 163.15

Names & synonyms

5-fluoro-1h-indole-3-carbaldehydeRefChem:535710622-412-52338-71-85-Fluoroindole-3-carboxaldehyde1H-Indole-3-carboxaldehyde, 5-fluoro-C9H6FNO5-fluoro-1h-indole-3-carboxaldehyde5-fluoroindole-3-carbaldehydeMFCD000227195-fluoroindol-3-carbaldehydeSTK776271

Show more names

120351AKOS JY2083653TIMTEC-BB SBB0029305-Fluoro-3-formylindole5-Fluoro-3-formyl-1H-indole5-Fluoro-3-indolecarboxaldehyde

AKOS004119442CS-W008994SB14970SY034726EN300-60121NSC88615FT-06204235-Fluoroindole-3-aldehyde

Database identifiers

CAS: 2338-71-8
PubChem CID: 259089
DTXSID: DTXSID10293320
EC Number: 622-412-5
Nikkaji: J3.072.305H

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 32.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 164 °C · 164°C
Boiling point: 342.4 · 342.4±22.0 °C(Predicted)
Density: 1.385 · 1.385±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
form: crystalline
pka: 14.66 · 14.66±0.30(Predicted)
color: yellow to green
Sensitive: Air Sensitive
BRN: 1449216 · 1449216
InChI: 1S/C9H6FNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H
InChIKey: YUAJKGBLPVLADK-UHFFFAOYSA-N
SMILES: Fc1ccc2[nH]cc(C=O)c2c1
CAS DataBase Reference: 2338 · 2338-71-8(CAS DataBase Reference)
UNSPSC Code: 12352108 · 12352108
NACRES: 32 · NA.32
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
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
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 45 reports by companies from 5 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: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
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

Uses5-Fluoroindole-3-carboxaldehyde is used as a reagent in the synthetic preparation of compounds requiring an indole group or more specifically a fluoroindole group.