3-Chloro-5-methylphenylboronic Acid - CAS 913836-14-3

Catalog:	BB040156
Product Name:	3-Chloro-5-methylphenylboronic Acid
CAS:	913836-14-3
Synonyms:	(3-chloro-5-methylphenyl)boronic acid; (3-chloro-5-methylphenyl)boronic acid

Technical Data

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Computed Properties

IUPAC Name:	(3-chloro-5-methylphenyl)boronic acid
Description:	3-Chloro-5-methylphenylboronic Acid (CAS# 913836-14-3) is a useful research chemical.
Molecular Weight:	170.40
Molecular Formula:	C7H8ClO2B
Canonical SMILES:	B(C1=CC(=CC(=C1)Cl)C)(O)O
InChI:	InChI=1S/C7H8BClO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,10-11H,1H3
InChI Key:	QXHLBINWDJITMJ-UHFFFAOYSA-N
Boiling Point:	336.3 °C at 760 mmHg
Density:	1.26 g/cm³
LogP:	0.32820

Publication Number	Title	Priority Date
US-2021154216-A1	Inhibitors of metallo-beta-lactamases produced by multidrug-resistant bacteria	20191121
WO-2019215341-A1	Furin inhibitors	20180511
AU-2019267166-A1	Furin inhibitors	20180511
CN-112384509-A	Furin inhibitors	20180511
EP-3790871-A1	Furin inhibitors	20180511

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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:	132
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.0305874
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	170.0305874
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0