methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate
Basic information
- CAS
882309-72-0- Standard SMILES
COC(=O)c1c(N)[nH]c2cc(C(F)(F)F)ccc12- InChIKey
XAWWTCCYXHDTFT-UHFFFAOYSA-N- Molecular formula
- C11H9F3N2O2
- Average molar mass
- 258.2 g/mol
- Monoisotopic mass
- 258.06161202
Names & identifiers
- Preferred name
- methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate
- IUPAC
- methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate
- English name
- 2-Amino-6-trifluoromethyl-1H-indole-3-carboxylic acid methyl ester
- Molecular formula
- C11H9F3N2O2
- Molecular weight
- 258.2
Names & synonyms
Methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate882309-72-0RefChem:814084983-874-4methyl2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylateCHEMBL4520872XAWWTCCYXHDTFT-UHFFFAOYSA-NHKB30972CCG-54275MFCD01566486SY288894CS-0112065
Show more names
2-Amino-6-trifluoromethyl-1H-indole-3-carboxylic acid methyl ester1H-Indole-3-carboxylic acid, 2-amino-6-(trifluoromethyl)-, methyl ester
I83928EN300-18578035F612658SR-01000643382-1Z3294196904Methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate #Indole-3-carboxylic acid, 2-amino-6-trifluoromethyl-, methyl ester
Database identifiers
- CAS
882309-72-0- PubChem CID
- 614749
- ChEMBL
CHEMBL4520872- EC Number
- 983-874-4
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 68.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Melting point
- 249 · 249-250 °C
- Boiling point
- 390.5 · 390.5±37.0 °C(Predicted)
- Density
- 1.47 · 1.470±0.06 g/cm3(Predicted)
- pka
- 15.9 · 15.90±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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