2-Chloro-3-thiophenecarboxylic Acid - CAS 53935-71-0

Catalog:	BB028400
Product Name:	2-Chloro-3-thiophenecarboxylic Acid
CAS:	53935-71-0
Synonyms:	2-chloro-3-thiophenecarboxylic acid; 2-chlorothiophene-3-carboxylic acid

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Computed Properties

IUPAC Name:	2-chlorothiophene-3-carboxylic acid
Description:	2-Chloro-3-thiophenecarboxylic Acid (CAS# 53935-71-0) is similiar to 5-Chloro-2-thiophenecarboxylic Acid (C420500) which is a metabolite of Rivaroxaban (R538000).
Molecular Weight:	162.59
Molecular Formula:	C5H3ClO2S
Canonical SMILES:	C1=CSC(=C1C(=O)O)Cl
InChI:	InChI=1S/C5H3ClO2S/c6-4-3(5(7)8)1-2-9-4/h1-2H,(H,7,8)
InChI Key:	DZVPSOCOJRCNIA-UHFFFAOYSA-N
Boiling Point:	280.9 °C at 760 mmHg
Density:	1.572 g/cm³
MDL:	MFCD00098423
LogP:	2.09970

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Related Functional Groups

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[217962-82-8]
Ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

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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+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	128
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	161.9542282
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	161.9542282
Rotatable Bond Count:	1
Topological Polar Surface Area:	65.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1