3-Bromothiophenol - CAS 6320-01-0

Catalog:	BB032048
Product Name:	3-Bromothiophenol
CAS:	6320-01-0
Synonyms:	3-bromobenzenethiol

Technical Data

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Computed Properties

IUPAC Name:	3-bromobenzenethiol
Description:	3-Bromothiophenol (CAS# 6320-01-0) is an intermediate used in the synthesis of 3-lithium-O-lithiophenoxide.
Molecular Weight:	189.07
Molecular Formula:	C6H5BrS
Canonical SMILES:	C1=CC(=CC(=C1)Br)S
InChI:	InChI=1S/C6H5BrS/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChI Key:	HNGQQUDFJDROPY-UHFFFAOYSA-N
Boiling Point:	123-124 °C (40 mmHg)
Purity:	98 %
Density:	1.832 g/cm³
Appearance:	Clear colourless to light yellow liquid
Storage:	Refrigerator
MDL:	MFCD00009603
LogP:	2.73780

Publication Number	Title	Priority Date
CN-113264816-A	Spiro [ cyclopropane-1, 2' -indene ] -1',3' -diketone derivative and synthetic method thereof	20210531
CN-111808003-A	Preparation method of thioether	20200803
WO-2021193950-A1	Carbodiimide composition, hardener composition, coating composition, and cured resin object	20200327
WO-2021166741-A1	Resist pattern formation method	20200221
WO-2021155316-A1	Compounds and uses thereof	20200129

PMID	Publication Date	Title	Journal
20088513	20100225	Selective inhibitors of the JMJD2 histone demethylases: combined nondenaturing mass spectrometric screening and crystallographic approaches	Journal of medicinal chemistry

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GHS Hazard Statement:	H301 (10.87%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	74.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	187.92953
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	187.92953
Rotatable Bond Count:	0
Topological Polar Surface Area:	1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2