5-fluoro-1H-indole-3-carbaldehyde
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Basic information
- CAS
2338-71-8- 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 propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 32.9 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
27 records
Compound notes
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