2-Chloro-4-fluoronicotinic Acid - CAS 929022-76-4

Catalog:	BB040709
Product Name:	2-Chloro-4-fluoronicotinic Acid
CAS:	929022-76-4
Synonyms:	2-chloro-4-fluoro-3-pyridinecarboxylic acid; 2-chloro-4-fluoropyridine-3-carboxylic acid

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Computed Properties

IUPAC Name:	2-chloro-4-fluoropyridine-3-carboxylic acid
Description:	2-Chloro-4-fluoronicotinic Acid (CAS# 929022-76-4 ) is a useful research chemical.
Molecular Weight:	175.54
Molecular Formula:	C6H3ClFNO2
Canonical SMILES:	C1=CN=C(C(=C1F)C(=O)O)Cl
InChI:	InChI=1S/C6H3ClFNO2/c7-5-4(6(10)11)3(8)1-2-9-5/h1-2H,(H,10,11)
InChI Key:	GXDFQGOVWALHAS-UHFFFAOYSA-N
Boiling Point:	302.1 °C at 760 mmHg
Density:	1.576 g/cm³
LogP:	1.57230

Publication Number	Title	Priority Date
WO-2021190727-A1	Compounds and their use in the treatment of bacterial infection	20200324
TW-202100532-A	Fused tricyclic compounds	20190305
WO-2020178282-A1	Fused tricyclic compounds useful as anticancer agents	20190305
CN-113508118-A	Fused tricyclic compounds useful as anticancer agents	20190305
WO-2019062949-A1	COMPOUND HAVING KINASE ERK INHIBITORY ACTIVITY AND USE THEREOF	20170930

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GHS Hazard Statement:	H302 (100%): 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:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	174.9836342
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	174.9836342
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4