2-Cyanophenylboronic Acid - CAS 138642-62-3

Name: 2-Cyanophenylboronic Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB008821
Product Name:	2-Cyanophenylboronic Acid
CAS:	138642-62-3
Synonyms:	(2-cyanophenyl)boronic acid; (2-cyanophenyl)boronic acid

Technical Data

IUPAC Name:	(2-cyanophenyl)boronic acid
Description:	Employed in a rhodium-catalyzed [3+2] annulation with alkynes leading to substituted indenones. Useful in the synthesis of substitutes indenones or indanones.
Molecular Weight:	146.94
Molecular Formula:	C7H6NO2B
Canonical SMILES:	B(C1=CC=CC=C1C#N)(O)O
InChI:	InChI=1S/C7H6BNO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,10-11H
InChI Key:	NPLZNDDFVCGRAG-UHFFFAOYSA-N
Boiling Point:	376.4 °C at 760 mmHg
Melting Point:	240 °C (dec.) (lit.)
Flash Point:	Not applicable
Purity:	≥ 95.0 %
Density:	1.25 g/cm³
MDL:	MFCD01632208
LogP:	-0.76192

GHS Hazard Statement:	H302 (14.29%): 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

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Complexity:	175
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	147.0491586
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	147.0491586
Rotatable Bond Count:	1
Topological Polar Surface Area:	64.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0