2-(Methoxycarbonyl)benzeneboronic Acid - CAS 374538-03-1

Catalog:	BB023289
Product Name:	2-(Methoxycarbonyl)benzeneboronic Acid
CAS:	374538-03-1
Synonyms:	(2-methoxycarbonylphenyl)boronic acid; (2-methoxycarbonylphenyl)boronic acid

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Computed Properties

IUPAC Name:	(2-methoxycarbonylphenyl)boronic acid
Description:	2-(Methoxycarbonyl)benzeneboronic Acid (CAS# 374538-03-1) is a useful research chemical.
Molecular Weight:	179.97
Molecular Formula:	C8H9O4B
Canonical SMILES:	B(C1=CC=CC=C1C(=O)OC)(O)O
InChI:	InChI=1S/C8H9BO4/c1-13-8(10)6-4-2-3-5-7(6)9(11)12/h2-5,11-12H,1H3
InChI Key:	ODAXNYMENLFYMY-UHFFFAOYSA-N
Boiling Point:	359 °C at 760 mmHg
Melting Point:	102-107 °C
Flash Point:	Not applicable
Purity:	≥ 95.0 %
Density:	1.25 g/cm³
MDL:	MFCD02179452
LogP:	-0.84700

Publication Number	Title	Priority Date
CN-113336735-A	Urolithin compound, preparation method, pharmaceutical composition and application	20210608
CN-113321659-A	Organic electroluminescent material and device thereof	20210527
CN-113121584-A	Heterocyclic compound and organic electroluminescent device comprising same	20210330
CN-112094168-A	Deuterated fluorene compound and light-emitting device thereof	20200929
CN-112094170-A	Fluorene compound and light emitting device thereof	20200929

PMID	Publication Date	Title	Journal
17867697	20071011	Palladium(II)-catalyzed annulation of alkynes with ortho-ester-containing phenylboronic acids	Organic letters
16679610	20060501	2-(Methoxycarbonyl)phenylboronic acid	Acta crystallographica. Section C, Crystal structure communications

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GHS Hazard Statement:	H302 (12.5%): 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:	183
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.0593889
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	180.0593889
Rotatable Bond Count:	3
Topological Polar Surface Area:	66.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0