1-Hydroxy-2,1-benzoxaborolane - CAS 5735-41-1

Catalog:	BB029658
Product Name:	1-Hydroxy-2,1-benzoxaborolane
CAS:	5735-41-1
Synonyms:	1-hydroxy-3H-2,1-benzoxaborole; 1-hydroxy-3H-2,1-benzoxaborole

Technical Data

Safety and Hazards

Patents

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Computed Properties

IUPAC Name:	1-hydroxy-3H-2,1-benzoxaborole
Description:	Oxaboroles and benzoxaboroles are useful substrates to prepare allylic and benzylic alcohols via Suzuki coupling.
Molecular Weight:	133.94
Molecular Formula:	C7H7O2B
Canonical SMILES:	B1(C2=CC=CC=C2CO1)O
InChI:	InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2
InChI Key:	XOQABDOICLHPIS-UHFFFAOYSA-N
Boiling Point:	237.2 °C at 760 mmHg
Melting Point:	95-100 °C
Flash Point:	Not applicable
Purity:	97 %
Density:	1.18 g/cm³
MDL:	MFCD01075677
LogP:	-0.09570

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PMID	Publication Date	Title	Journal
31154085	20190901	Determination of genotoxic potencies of pyrrolizidine alkaloids in HepaRG cells using the γH2AX assay	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
30768133	20190501	Ovarian Metabolism of an Environmentally Relevant Phthalate Mixture	Toxicological sciences : an official journal of the Society of Toxicology
29665350	20180525	PXR: Structure-specific activation by hepatotoxic pyrrolizidine alkaloids	Chemico-biological interactions
29421333	20180501	The urinary metabolites of DINCH® have an impact on the activities of the human nuclear receptors ERα, ERβ, AR, PPARα and PPARγ	Toxicology letters
28571686	20170805	Agonistic and antagonistic effects of phthalates and their urinary metabolites on the steroid hormone receptors ERα, ERβ, and AR	Toxicology letters

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Related Functional Groups

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GHS Hazard Statement:	H315 (90%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	129
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	134.0539096
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	134.0539096
Rotatable Bond Count:	0
Topological Polar Surface Area:	29.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0