5-(Trifluoromethyl)indole - CAS 100846-24-0

Catalog:	BB000358
Product Name:	5-(Trifluoromethyl)indole
CAS:	100846-24-0
Synonyms:	5-(trifluoromethyl)-1H-indole

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Computed Properties

IUPAC Name:	5-(trifluoromethyl)-1H-indole
Description:	5-(Trifluoromethyl)indole (CAS# 100846-24-0) is a useful research chemical.
Molecular Weight:	185.15
Molecular Formula:	C9H6F3N
Canonical SMILES:	C1=CC2=C(C=CN2)C=C1C(F)(F)F
InChI:	InChI=1S/C9H6F3N/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8/h1-5,13H
InChI Key:	LCFDJWUYKUPBJM-UHFFFAOYSA-N
Boiling Point:	256.7 °C at 760 mmHg
Melting Point:	67-69 °C
Purity:	95 %
Density:	1.367 g/cm³
Appearance:	White to tan to brown solid, powder
MDL:	MFCD03095341
LogP:	3.18670

Publication Number	Title	Priority Date
CN-110078653-A	A kind of 9- phenyl fluorene derivative and its preparation method and application that indoles replaces	20190610
TW-202106678-A	Novel oxalyl piperazines active against the hepatitis b virus (hbv)	20190430
TW-202106686-A	Novel indolizine-2-carboxamides active against the hepatitis b virus (hbv)	20190430
WO-2020131807-A1	Inhibitors of apol1 and methods of using same	20181217
CN-110963957-A	N-aromatic amide compound and preparation method and application thereof	20180928

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Related Functional Groups

Indoles

[116952-58-0]
2-Ethoxycarbonyl-5-methoxytryptamine
[109021-59-2]
7-Methoxy-1H-indole-3-carbaldehyde
[365547-91-7]
Ethyl 2-amino-5-chloro-1H-indole-3-carboxylate
[1375064-59-7]
Ethyl 3-Bromoindole-1-carboxylate
[61149-52-8]
Ethyl 4-methyl-7-nitro-1H-indole-2-carboxylate
[20538-12-9]
Ethyl 7-methoxy-1H-indole-2-carboxylate

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GHS Hazard Statement:	H300 (88.64%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.04523368
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	185.04523368
Rotatable Bond Count:	0
Topological Polar Surface Area:	15.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2