3-(2-Cyanopropan-2-yl)phenylboronic acid - CAS 885067-95-8

Catalog:	BB069012
Product Name:	3-(2-Cyanopropan-2-yl)phenylboronic acid
CAS:	885067-95-8
Synonyms:	(3-(2-Cyanopropan-2-yl)phenyl)boronic acid; 3-(2-Cyanopropan-2-yl)phenylboronic acid; [3-(2-Cyanopropan-2-yl)phenyl]boronic acid; (3-(2-Cyanopropan-2-yl)phenyl)boronicacid

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	[3-(2-cyanopropan-2-yl)phenyl]boronic acid
Description:	3-(2-Cyanopropan-2-yl)phenylboronic acid
Molecular Weight:	189.02
Molecular Formula:	C10H12BNO2
Canonical SMILES:	B(C1=CC(=CC=C1)C(C)(C)C#N)(O)O
InChI:	InChI=1S/C10H12BNO2/c1-10(2,7-12)8-4-3-5-9(6-8)11(13)14/h3-6,13-14H,1-2H3
InChI Key:	WHBIOYORDBEGAI-UHFFFAOYSA-N

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GHS Hazard Statement:	H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	244
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	189.0961088
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	189.0961088
Rotatable Bond Count:	2
Topological Polar Surface Area:	64.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0