3-Chloro-5-(trifluoromethyl)phenylboronic Acid - CAS 1160561-31-8

Catalog:	BB003700
Product Name:	3-Chloro-5-(trifluoromethyl)phenylboronic Acid
CAS:	1160561-31-8
Synonyms:	[3-chloro-5-(trifluoromethyl)phenyl]boronic acid; [3-chloro-5-(trifluoromethyl)phenyl]boronic acid

Technical Data

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Computed Properties

IUPAC Name:	[3-chloro-5-(trifluoromethyl)phenyl]boronic acid
Description:	3-Chloro-5-(trifluoromethyl)phenylboronic Acid (CAS# 1160561-31-8) is a useful research chemical.
Molecular Weight:	224.37
Molecular Formula:	C7H5ClF3O2B
Canonical SMILES:	B(C1=CC(=CC(=C1)Cl)C(F)(F)F)(O)O
InChI:	InChI=1S/C7H5BClF3O2/c9-6-2-4(7(10,11)12)1-5(3-6)8(13)14/h1-3,13-14H
InChI Key:	VRZOZHNVFRLIPB-UHFFFAOYSA-N
Storage:	Inert atmosphere, 2-8 °C
MDL:	MFCD07778020
LogP:	1.03860

Publication Number	Title	Priority Date
CN-113248474-A	Five-membered azole heterocyclic derivative and preparation method and application thereof	20210524
CN-112574224-A	KRAS G12C inhibitor and application thereof	20190930
WO-2021063346-A1	Kras g12c inhibitor and application thereof	20190930
WO-2019220101-A1	Kinase inhibitors	20180515
CN-112119077-A	Kinase inhibitors	20180515

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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:	200
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.0023217
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	224.0023217
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0