Basic information
- CAS
100846-24-0- Standard SMILES
FC(F)(F)c1ccc2[nH]ccc2c1- InChIKey
LCFDJWUYKUPBJM-UHFFFAOYSA-N- Molecular formula
- C9H6F3N
- Average molar mass
- 185.15 g/mol
- Monoisotopic mass
- 185.04523368
Names & identifiers
- Preferred name
- 5-(trifluoromethyl)-1H-indole
- IUPAC
- 5-(trifluoromethyl)-1H-indole
- English name
- 5-(Trifluoromethyl)indole
- Molecular formula
- C9H6F3N
- Molecular weight
- 185.15
Names & synonyms
5-(trifluoromethyl)-1H-indoleRefChem:531745634-474-05-(TRIFLUOROMETHYL)INDOLE100846-24-05-Trifluoromethylindole1H-Indole, 5-(trifluoromethyl)-MFCD03095341SCHEMBL4389975-(Trifluoromethyl)indole, 97%DTXSID30376720CS-W008231
Show more names
5-(Trifluoromethyl)indole 97%5-TRIFLUOROMETHYL INDOLE ,98%1H-Indole,5-(trifluoroMethyl)-1H-INDOLE, 5-(TRIFLU OROMETHYL)- (9CI)Ethane,1-(2-bromoethoxy)-2-(5-methoxyethoxy)-
FS-3578SB152325-trifluoromethyl indoleJ-000232Z4451723645-Trifluoromethyl-1H-indole5-TrifluoromethylFT-0601320
Database identifiers
- CAS
100846-24-0- PubChem CID
- 2763075
- DTXSID
DTXSID30376720- EC Number
- 634-474-0
- Nikkaji
- J1.198.319G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 15.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 190
Physicochemical properties
- Melting point
- 67 · 67-70 °C
- Boiling point
- 256.7 · 256.7±35.0 °C(Predicted)
- Density
- 1.367 · 1.367±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 15.94 · 15.94±0.30(Predicted)
- form
- powder
- color
- Yellow
- Sensitive
- Light Sensitive
- InChI
- 1S/C9H6F3N/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8/h1-5,13H
- InChIKey
- LCFDJWUYKUPBJM-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1ccc2[nH]ccc2c1
- CAS DataBase Reference
- 100846 · 100846-24-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
Safety & regulation
GHS classification
GHS Classification
Danger
H300 (88.9%): Fatal if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (88.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 2933998090
- risk_code
- 25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,T
- safety_code
- 26-36/37-45
- hazard_class
Chemistry & industry
Applications
UsesIn 3-Naphthylindole construction by rhodium (II)-catalyzed regioselective direct arylation of indoles with 1-diazonaphthalen-2-(1H)-ones treatment of 5-(trifluoromethyl)indole(1k) or 6-(trifluoromethyl)indole (1l) with 2a afforded the desired products 3k (86%)and 3l (86%).
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海康恩博医药科技有限公司17510465506 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海凛南医药科技有限公司15900633975;13262632028
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Related reactions
12 records
Compound notes
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