Basic information
- CAS
392-13-2- Standard SMILES
Cc1c[nH]c2ccc(F)cc12- InChIKey
CSDHAGJNOQIBHZ-UHFFFAOYSA-N- Molecular formula
- C9H8FN
- Average molar mass
- 149.16 g/mol
- Monoisotopic mass
- 149.06407748
Names & identifiers
- Preferred name
- 5-Fluoro-3-methyl-1H-indole
- IUPAC
- 5-fluoro-3-methyl-1H-indole
- English name
- 5-Fluoro-3-methylindole
- Molecular formula
- C9H8FN
- Molecular weight
- 149.16
Names & synonyms
5-Fluoro-3-methylindole392-13-25-fluoro-3-methyl-1H-indoleDTXSID10625147RefChem:535876DTXCID00575900811-820-0MFCD030953771H-Indole, 5-fluoro-3-methyl-5-fluoroskatoleSCHEMBL325102AKOS006345958
Show more names
1H-5-Fluoro-3-methyindole1H-5-FLUORO-3-METHYLINDOLE
PS-6498SY050829F1053F-5915AMY31529BCP26594FT-06013235-fluoro-3-methyl indole
Database identifiers
- CAS
392-13-2- PubChem CID
- 22351503
- DTXSID
DTXSID10625147- ChEMBL
CHEMBL5195882- EC Number
- 811-820-0
- Nikkaji
- J2.168.577A
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
- 11
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 83 to · 83.0 to 87.0 °C
- Boiling point
- 269.2 · 269.2±20.0 °C(Predicted)
- Density
- 1.219 · 1.219±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- powder to crystal
- pka
- 16.46 · 16.46±0.30(Predicted)
- color
- White to Light yellow to Light orange
- InChI
- InChI=1S/C9H8FN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3
- InChIKey
- CSDHAGJNOQIBHZ-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=C(F)C=C2)C(C)=C1
- CAS DataBase Reference
- 392 · 392-13-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933998090
- risk_code
- 25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T
- safety_code
- 36/37/39-45
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Applications
Uses5-Fluoro-3-methylindole is used to study its ionization potential and the origin of nonexponential tryptophan fluorescnece decay in proteins.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers77 total
上海康恩博医药科技有限公司17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
31 records
Compound notes
Loading…