4-Chloroindole - CAS 25235-85-2

Catalog:	BB018808
Product Name:	4-Chloroindole
CAS:	25235-85-2
Synonyms:	4-chloro-1H-indole

Technical Data

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Computed Properties

IUPAC Name:	4-chloro-1H-indole
Description:	Indole derivative, Inhibitor.
Molecular Weight:	151.59
Molecular Formula:	C8H6ClN
Canonical SMILES:	C1=CC2=C(C=CN2)C(=C1)Cl
InChI:	InChI=1S/C8H6ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
InChI Key:	SVLZRCRXNHITBY-UHFFFAOYSA-N
Boiling Point:	129-130 °C (4 mmHg)
Purity:	98 %
Density:	1.259 g/cm³
MDL:	MFCD00005665
LogP:	2.82130

Publication Number	Title	Priority Date
WO-2021013371-A1	Process for dyeing textiles	20190722
US-2020369656-A1	Inhibitors of camkk2 and uses of same	20190524
WO-2020196651-A1	Prophylactic or therapeutic agent for cancer	20190328
WO-2020196542-A1	Polishing composition, polishing method, and method for producing substrate	20190327
US-2020263056-A1	Polishing composition and polishing method	20190219

PMID	Publication Date	Title	Journal
20617853	20100811	Chemical profiling of lentil (Lens culinaris Medik.) Cultivars and isolation of compounds	Journal of agricultural and food chemistry
18984015	20090101	Identification of amino acid residues involved in 4-chloroindole 3-hydroxylation by cytochrome P450 2A6 using screening of random libraries	Journal of biotechnology
16215230	20051209	Expansion of substrate specificity of cytochrome P450 2A6 by random and site-directed mutagenesis	The Journal of biological chemistry

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Related Functional Groups

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.0188769
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	151.0188769
Rotatable Bond Count:	0
Topological Polar Surface Area:	15.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4