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1-(1-Chloroethyl)-4-fluorobenzene

1-(1-Chloroethyl)-4-fluorobenzene - CAS 456-16-6

Catalog:	BB025949
Product Name:	1-(1-Chloroethyl)-4-fluorobenzene
CAS:	456-16-6
Synonyms:	1-(1-chloroethyl)-4-fluorobenzene; 1-(1-chloroethyl)-4-fluorobenzene

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Computed Properties

IUPAC Name:	1-(1-chloroethyl)-4-fluorobenzene
Description:	1-(1-Chloroethyl)-4-fluorobenzene (CAS# 456-16-6) is a useful research chemical.
Molecular Weight:	158.60
Molecular Formula:	C8H8ClF
Canonical SMILES:	CC(C1=CC=C(C=C1)F)Cl
InChI:	InChI=1S/C8H8ClF/c1-6(9)7-2-4-8(10)5-3-7/h2-6H,1H3
InChI Key:	ZWOBTWLZWFIELC-UHFFFAOYSA-N
LogP:	3.12550

Publication Number	Title	Priority Date
WO-2021108549-A1	Novel thyromimetics	20191129
US-2021053917-A1	Novel thyromimetics	20190301
CA-3076476-A1	Imidazo-pyridine compounds as pad inhibitors	20171018
CN-111225915-A	Imidazopyridine compounds as PAD inhibitors	20171018
WO-2019077631-A1	IMIDAZO-PYRIDINE COMPOUNDS FOR USE AS PAD INHIBITORS	20171018

PMID	Publication Date	Title	Journal
22941064	20121001	Occurrence of 2-methylthiazolidine-4-carboxylic acid, a condensation product of cysteine and acetaldehyde, in human blood as a consequence of ethanol consumption	Analytical and bioanalytical chemistry

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	97.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.0298561
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	158.0298561
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8