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1-Methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic Acid

1-Methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic Acid - CAS 1257092-36-6

Catalog:	BB006241
Product Name:	1-Methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic Acid
CAS:	1257092-36-6
Synonyms:	1-methyl-5-(trifluoromethyl)-2-indolecarboxylic acid; 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid
Description:	1-Methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic Acid (CAS# 1257092-36-6) is a useful research chemical.
Molecular Weight:	243.18
Molecular Formula:	C11H8F3NO2
Canonical SMILES:	CN1C2=C(C=C(C=C2)C(F)(F)F)C=C1C(=O)O
InChI:	InChI=1S/C11H8F3NO2/c1-15-8-3-2-7(11(12,13)14)4-6(8)5-9(15)10(16)17/h2-5H,1H3,(H,16,17)
InChI Key:	BJHNBAXVLXMLIM-UHFFFAOYSA-N
Storage:	Sealed in dry, 2-8 °C

Publication Number	Title	Priority Date
JP-2020111539-A	Fused heterocyclic compound and pest control agent	20190111
JP-2018177759-A	Fused heterocyclic compound and pest control agent	20160810
US-2017029406-A1	Therapeutic inhibitory compounds	20150701
AU-2016216963-A1	Condensed heterocyclic compounds and pesticides	20150212
AU-2016216963-B2	Condensed heterocyclic compounds and pesticides	20150212

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	318
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	243.05071298
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	243.05071298
Rotatable Bond Count:	1
Topological Polar Surface Area:	42.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9