Isoxazole-4-boronic Acid - CAS 1008139-25-0

Catalog:	BB000345
Product Name:	Isoxazole-4-boronic Acid
CAS:	1008139-25-0
Synonyms:	4-isoxazolylboronic acid; 1,2-oxazol-4-ylboronic acid

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Computed Properties

IUPAC Name:	1,2-oxazol-4-ylboronic acid
Description:	Isoxazole-4-boronic Acid (CAS# 1008139-25-0) is a useful research chemical.
Molecular Weight:	112.88
Molecular Formula:	C3H4NO3B
Canonical SMILES:	B(C1=CON=C1)(O)O
InChI:	InChI=1S/C3H4BNO3/c6-4(7)3-1-5-8-2-3/h1-2,6-7H
InChI Key:	HANPIZQMFCWPKY-UHFFFAOYSA-N
LogP:	-1.64560

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GHS Hazard Statement:	H302 (66.67%): 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:	78.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	113.0284232
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	113.0284232
Rotatable Bond Count:	1
Topological Polar Surface Area:	66.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0