3-(Methoxycarbonyl)phenylboronic acid - CAS 99769-19-4

Name: 3-(Methoxycarbonyl)phenylboronic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB042336
Product Name:	3-(Methoxycarbonyl)phenylboronic acid
CAS:	99769-19-4
Synonyms:	3-Methoxycarbonylphenylboronic acid; 3-Boronobenzoic Acid 1-Methyl Ester; m-Boronobenzoic Acid Methyl Ester; 3-(Carbomethoxy)phenylboronic Acid; 3-Methoxycarbonylbenzeneboronic Acid; m-(Methoxycarbonyl)boronic Acid

Technical Data

IUPAC Name:	(3-methoxycarbonylphenyl)boronic acid
Description:	Reactant involved in: Suzuki-Miyaura cross-coupling; Iterative cross-coupling of boronate building blocks; Cross-coupling with aryl / alkenyl sulfonates; Synthesis of symmetrical biaryls via CuCl catalyzed homocoupling; Trifluoromethylation; Cyanation.
Molecular Weight:	179.97
Molecular Formula:	C8H9BO4
Canonical SMILES:	B(C1=CC(=CC=C1)C(=O)OC)(O)O
InChI:	InChI=1S/C8H9BO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5,11-12H,1H3
InChI Key:	ALTLCJHSJMGSLT-UHFFFAOYSA-N
Boiling Point:	359.9±44.0°C (Predicted)
Melting Point:	205-208°C
Flash Point:	Not applicable
Purity:	≥95%
Density:	1.25±0.1 g/cm3 (Predicted)
Appearance:	White to Off-white Powder
Storage:	Store at RT
MDL:	MFCD02093046
LogP:	-0.84700

GHS Hazard Statement:	H315 (100%): 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

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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