4-(Chlorocarbonyl)phenylboronic Acid - CAS 332154-57-1

Catalog:	BB021609
Product Name:	4-(Chlorocarbonyl)phenylboronic Acid
CAS:	332154-57-1
Synonyms:	(4-carbonochloridoylphenyl)boronic acid; (4-carbonochloridoylphenyl)boronic acid

Technical Data

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Computed Properties

IUPAC Name:	(4-carbonochloridoylphenyl)boronic acid
Description:	4-(Chlorocarbonyl)phenylboronic Acid (CAS# 332154-57-1) is a useful research chemical.
Molecular Weight:	184.38
Molecular Formula:	C7H6ClO3B
Canonical SMILES:	B(C1=CC=C(C=C1)C(=O)Cl)(O)O
InChI:	InChI=1S/C7H6BClO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H
InChI Key:	ARKQVAQLGLIPAU-UHFFFAOYSA-N
Boiling Point:	350.9 °C at 760 mmHg
Density:	1.39 g/cm³
MDL:	MFCD08062416
LogP:	0.47290

Publication Number	Title	Priority Date
AU-2015333738-A1	Ataxia telengiectasia and Rad3-related (ATR) protein kinase inhibitors	20141013
AU-2015333738-B2	Ataxia telengiectasia and Rad3-related (ATR) protein kinase inhibitors	20141013
CA-2963973-A1	Ataxia telengiectasia and rad3-related (atr) protein kinase inhibitors	20141013
EP-3207031-A1	Ataxia telengiectasia and rad3-related (atr) protein kinase inhibitors	20141013
JP-2017531041-A	Telangiectasia ataxia and Rad3-related (ATR) protein kinase inhibitors	20141013

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Related Functional Groups

Boronic Acids and Esters

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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

Complexity:	166
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	184.0098519
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	184.0098519
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0