5-Cyano-2-methylphenylboronic Acid - CAS 867333-43-5

Catalog:	BB038054
Product Name:	5-Cyano-2-methylphenylboronic Acid
CAS:	867333-43-5
Synonyms:	(5-cyano-2-methylphenyl)boronic acid; (5-cyano-2-methylphenyl)boronic acid

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Computed Properties

IUPAC Name:	(5-cyano-2-methylphenyl)boronic acid
Description:	5-Cyano-2-methylphenylboronic Acid (CAS# 867333-43-5) is a useful research chemical.
Molecular Weight:	160.97
Molecular Formula:	C8H8NO2B
Canonical SMILES:	B(C1=C(C=CC(=C1)C#N)C)(O)O
InChI:	InChI=1S/C8H8BNO2/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-4,11-12H,1H3
InChI Key:	IPDZHWUWADJUMR-UHFFFAOYSA-N
LogP:	-0.45352

Publication Number	Title	Priority Date
US-2021101864-A1	Organic compound, organic light-emitting element, display apparatus, image pickup apparatus, lighting apparatus, and moving object	20191003
WO-2019097361-A1	Organic compound, light-emitting element, light-emitting device, electronic device, and illumination device	20171117
CN-111727192-A	Organic compound, light-emitting element, light-emitting device, electronic device, and lighting device	20171117
JP-WO2019097361-A1	Organic compounds, light emitting elements, light emitting devices, electronic devices, and lighting devices	20171117
KR-20200088367-A	Organic compounds, light emitting elements, light emitting devices, electronic devices, and lighting devices	20171117

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	199
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	161.0648087
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	161.0648087
Rotatable Bond Count:	1
Topological Polar Surface Area:	64.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0