2-Bromothioanisole - CAS 19614-16-5

Catalog:	BB015182
Product Name:	2-Bromothioanisole
CAS:	19614-16-5
Synonyms:	1-bromo-2-methylsulfanylbenzene

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Computed Properties

IUPAC Name:	1-bromo-2-methylsulfanylbenzene
Description:	2-Bromothioanisole (CAS# 19614-16-5) is a useful research chemical.
Molecular Weight:	203.10
Molecular Formula:	C7H7BrS
Canonical SMILES:	CSC1=CC=CC=C1Br
InChI:	InChI=1S/C7H7BrS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
InChI Key:	ALAQDUSTXPEHMH-UHFFFAOYSA-N
Boiling Point:	145-146 °C (27 mmHg)
Melting Point:	-24 °C
Purity:	98 %
Density:	1.522 g/cm³
Appearance:	Clear yellow liquid
MDL:	MFCD00000066
LogP:	3.17100

Publication Number	Title	Priority Date
CN-112608257-A	Synthesis method of sulfoxide compound	20201224
CN-112480136-A	Heteroatom-bridged carbazole derivatives and uses thereof	20201123
CN-111153837-A	Method for preparing sulfoxide compound by catalytic oxidation of thioether with nickel compound	20200117
WO-2021102896-A1	Organic compounds	20191129
WO-2021105261-A1	Trpm8 modulators	20191129

PMID	Publication Date	Title	Journal
20572181	20100726	Reactivity of the latent 12-electron fragment [Rh(PiBu3)2]+ with aryl bromides: aryl-Br and phosphine ligand C-H activation	Chemistry (Weinheim an der Bergstrasse, Germany)

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Related Functional Groups

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[832739-83-0]
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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:	85
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	201.94518
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	201.94518
Rotatable Bond Count:	1
Topological Polar Surface Area:	25.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1