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  • 5-Chlorothiophene-2-carboxylic acid
Name:5-Chlorothiophene-2-carboxylic acid
CAS No:24065-33-6 

PRODUCT DESCRIPTION

【Name】
5-Chlorothiophene-2-carboxylic acid
【Iupac name】
5-chlorothiophene-2-carboxylic acid
【CAS Registry number】
24065-33-6
【Synonyms】
2-Chlorothiophene-5-Formic Acid
5-18-06-00177 (Beilstein Handbook Reference)
2-Thiophenecarboxylic acid, 5-chloro-
5-Chloro-2-thiophenecarboxylic acid
5-chlorothiophene-2-carboxylate
【Molecular Formula】
C5H3ClO2S (Products with the same molecular formula)
【Molecular Weight】
162.59
【Inchi】
InChI=1/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
【InChIKey】
QZLSBOVWPHXCLT-UHFFFAOYSA-N
【Canonical SMILES】
C1=C(SC(=C1)Cl)C(=O)O
【MOL File】
24065-33-6.mol

Chemical and Physical Properties

【Appearance】
White to light yellow crystal powder
【Density】
1.572 g/cm3
【Melting Point】
146-150℃
【Boiling Point】
287 °C at 760 mmHg
【Vapour】
0.00119mmHg at 25°C
【Flash Point】
127.4 °C
【Computed Properties】
Molecular Weight:162.59412 [g/mol]
Molecular Formula:C5H3ClO2S
XLogP3-AA:2.4
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:161.954228
MonoIsotopic Mass:161.954228
Topological Polar Surface Area:65.5
Heavy Atom Count:9
Formal Charge:0
Complexity:128
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【HazardClass】
IRRITANT
【Hazard Note】
Irritant

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