2-Pentylthiophene - CAS 4861-58-9

Catalog:	BB026562
Product Name:	2-Pentylthiophene
CAS:	4861-58-9
Synonyms:	2-pentylthiophene; 2-pentylthiophene

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Computed Properties

IUPAC Name:	2-pentylthiophene
Description:	2-Pentylthiophene (CAS# 4861-58-9) is a useful research chemical.
Molecular Weight:	154.27
Molecular Formula:	C9H14S
Canonical SMILES:	CCCCCC1=CC=CS1
InChI:	InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
InChI Key:	NOYVOSGVFSEKPR-UHFFFAOYSA-N
Boiling Point:	202.2 °C at 760 mmHg
Purity:	98 %
Density:	0.944 g/cm³
Solubility:	14.71 mg/L at 25 °C (est)
Appearance:	Clear colourless liquid
Storage:	Keep in dark place. Inert atmosphere. Room temperature.
MDL:	MFCD00041017
LogP:	3.48080

Publication Number	Title	Priority Date
CN-112956672-A	Plant fried chicken flavor flavoring and preparation method and application thereof	20210330
CN-112552277-A	Production method of penthiol used for medical intermediate synthesis	20201210
US-11033516-B1	Combination therapies with disulfiram	20200918
US-11065214-B1	Combination therapies with disulfiram	20200918
RU-2747051-C1	Standard samples for metrological support of tests for measuring chemical stability of jet engine fuels (options)	20200909

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GHS Hazard Statement:	H302 (97.35%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	80.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.08162162
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	154.08162162
Rotatable Bond Count:	4
Topological Polar Surface Area:	28.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.3