2-(Methylthio)phenylboronic Acid - CAS 168618-42-6

Catalog:	BB012482
Product Name:	2-(Methylthio)phenylboronic Acid
CAS:	168618-42-6
Synonyms:	[2-(methylthio)phenyl]boronic acid; (2-methylsulfanylphenyl)boronic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	(2-methylsulfanylphenyl)boronic acid
Description:	Reactant for: Palladium-catalyzed cross-coupling reactions; Suzuki-Miyaura coupling reactions.
Molecular Weight:	168.02
Molecular Formula:	C7H9O2SB
Canonical SMILES:	B(C1=CC=CC=C1SC)(O)O
InChI:	InChI=1S/C7H9BO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
InChI Key:	QXBWTYBCNFKURT-UHFFFAOYSA-N
Boiling Point:	327.5 °C at 760 mmHg
Melting Point:	77-83 °C (lit.)
Flash Point:	Not applicable
Purity:	99 %
Density:	1087 g/cm
Appearance:	White powder
MDL:	MFCD01318165
LogP:	0.08830

Publication Number	Title	Priority Date
CN-113214254-A	Hole-transport-type main body material, preparation method thereof and application thereof in preparation of organic electroluminescent device	20210409
EP-3878891-A1	Dynamic covalent hydrogels, precursors thereof and uses thereof	20200310
WO-2021180795-A1	Dynamic covalent hydrogels, precursors thereof and uses thereof	20200310
CN-113121556-A	Organic electroluminescent device and amine compound for organic electroluminescent device	20200115
KR-20210092367-A	Organic electroluminescence device and amine compound for organic electroluminescence device	20200115

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Related Functional Groups

Boronic Acids and Esters

[2454490-85-6]
2-(7,8-Difluoro-1-naphthyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
[766549-26-2]
2-Chloro-4-hydroxyphenylboronic Acid
[380430-53-5]
2-Ethoxycarbonylphenylboronic Acid
[355836-10-1]
2-Methoxy-4-(trifluoromethoxy)phenylboronic Acid
[937796-06-0]
4-(3,5-Dimethyl-1-pyrazolyl)phenylboronic Acid Pinacol Ester
[364044-44-0]
4'-Chloro-4-biphenylboronic Acid

GHS Hazard Statement:	H302 (11.11%): 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:	121
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.0416309
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	168.0416309
Rotatable Bond Count:	2
Topological Polar Surface Area:	65.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0