Basic information
- CAS
399-51-9- Standard SMILES
Fc1ccc2cc[nH]c2c1- InChIKey
YYFFEPUCAKVRJX-UHFFFAOYSA-N- Molecular formula
- C8H6FN
- Average molar mass
- 135.14 g/mol
- Monoisotopic mass
- 135.04842741
Names & identifiers
- Preferred name
- 6-Fluoroindole
- IUPAC
- 6-fluoro-1H-indole
- English name
- 6-Fluoroindole
- Molecular formula
- C8H6FN
- Molecular weight
- 135.14
Names & synonyms
6-FluoroindoleDTXSID10325857RefChem:543248DTXCID30276973700-113-16-fluoro-1H-indole399-51-91H-indole, 6-fluoro-MFCD000569336-fluoro indole6-fluoroindolNSC520436
Show more names
6-FLuoroindoL6-Fluro-1H-indoleBUTTPARK 24\07-346-Fluoroindole98%6-Fluoroindole>6-Fluoroindole 98%
CHEMBL107324CS-W002271NSC-520436F0352EN300-393936-fluoro-indoleAM971NSC 520436
Database identifiers
- CAS
399-51-9- PubChem CID
- 351278
- DTXSID
DTXSID10325857- ChEMBL
CHEMBL107324- EC Number
- 700-113-1
- Nikkaji
- J909.706F
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 15.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 126
Physicochemical properties
- Melting point
- 72 · 72-76 °C (lit.)
- Boiling point
- 230 °C · 230°C (rough estimate)
- Density
- 1.1203 · 1.1203 (estimate)
- Flash point
- 110 ° · >110°
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Crystalline Powder
- pka
- 16.4 · 16.40±0.30(Predicted)
- color
- Beige-brown
- Water Solubility
- Insoluble
- Sensitive
- Light Sensitive
- BRN
- 112192 · 112192
- InChI
- InChI=1S/C8H6FN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
- InChIKey
- YYFFEPUCAKVRJX-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC(F)=C2)C=C1
- CAS DataBase Reference
- 399 · 399-51-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
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 48 reports by companies from 8 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
- F
- 10
- 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
- 26-36-37/39
- 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
Uses6-Fluoroindole acts as a reagent in the synthesis of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles, which acts as a potential anticancer immunomodulator. It is also employed as an antifungal and antibacterial agent. Further, it serves as a potent selective serotonin reuptake inhibitor. In addition to this, it is used as a inhibitor of HIV-1 attachment.
General Description6-Fluoroindole is a halogen substituted indole. Experimental ionization potential of 6-fluoroindole has been evaluated. Preparation of 6-fluoroindole via nitration of indoline has been reported.
Upstream & downstream products
Upstream raw materials
Related reactions
96 records
Compound notes
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