5-Isobutylthiophene-2-carboxylic acid - CAS 5681-91-4

Catalog:	BB049053
Product Name:	5-Isobutylthiophene-2-carboxylic acid
CAS:	5681-91-4
Synonyms:	5-Isobutyl-thiophene-2-carboxylic acid; 5-Isobutyl-2-thiophenecarboxylic acid; 2-Thiophenecarboxylic acid, 5-(2-methylpropyl)-

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	5-(2-methylpropyl)thiophene-2-carboxylic acid
Description:	5-Isobutylthiophene-2-carboxylic acid (CAS# 5681-91-4 ) is a useful research chemical.
Molecular Weight:	184.26
Molecular Formula:	C9H12O2S
Canonical SMILES:	CC(C)CC1=CC=C(S1)C(=O)O
InChI:	InChI=1S/C9H12O2S/c1-6(2)5-7-3-4-8(12-7)9(10)11/h3-4,6H,5H2,1-2H3,(H,10,11)
InChI Key:	QKSXJQJLJNLEPE-UHFFFAOYSA-N
Boiling Point:	303.9±30.0 °C at 760 mmHg
Purity:	≥ 95 %
Density:	1.2±0.1 g/cm³

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[87-88-7]
Chloranilic acid
[1383427-98-2]
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[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

Thiophenes

[38401-73-9]
5-(3-Nitrophenyl)-2-thiophenecarbaldehyde
[113387-75-0]
Methyl 3-hydroxy-5-(1H-pyrazol-1-yl)thiophene-2-carboxylate
[851176-37-9]
2-Morpholino-2-(2-thienyl)ethylamine
[937599-90-1]
Ethyl 2-((4-(thiophen-2-yl)pyrimidin-2-yl)thio)acetate
[40106-16-9]
Ethyl 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
[4815-36-5]
Ethyl 2-amino-4-phenylthiophene-3-carboxylate

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	168
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	184.05580079
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	184.05580079
Rotatable Bond Count:	3
Topological Polar Surface Area:	65.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1