4-(5-Chloro-2-thienyl)-4-oxobutyric Acid - CAS 70685-06-2

Catalog:	BB034215
Product Name:	4-(5-Chloro-2-thienyl)-4-oxobutyric Acid
CAS:	70685-06-2
Synonyms:	4-(5-chloro-2-thiophenyl)-4-oxobutanoic acid; 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid

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Computed Properties

IUPAC Name:	4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
Description:	4-(5-Chloro-2-thienyl)-4-oxobutyric Acid (CAS# 70685-06-2) is a useful research chemical.
Molecular Weight:	218.66
Molecular Formula:	C8H7ClO3S
Canonical SMILES:	C1=C(SC(=C1)Cl)C(=O)CCC(=O)O
InChI:	InChI=1S/C8H7ClO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12)
InChI Key:	QVRXRXKGJQLWMJ-UHFFFAOYSA-N
Boiling Point:	435.4 °C at 760 mmHg
Density:	1.457 g/cm³
LogP:	2.44900

Publication Number	Title	Priority Date
US-4299769-A	Ï‰-Heteroaroyl(propionyl or butyryl)-L-prolines	19800428
US-4342689-A	Ï‰-Heteroaroyl(propionyl or butyryl)-L-prolines	19800428
US-4342690-A	Ï‰-Heteroaroyl(propionyl or butyryl)-L-prolines	19800428
US-4342691-A	Ï‰-Heteroaroyl(propionyl or butyryl)-L-prolines	19800428

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	219
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	217.9804429
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	217.9804429
Rotatable Bond Count:	4
Topological Polar Surface Area:	82.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2