5-Hexylthiophene-2-carboxaldehyde - CAS 100943-46-2

Catalog:	BB000397
Product Name:	5-Hexylthiophene-2-carboxaldehyde
CAS:	100943-46-2
Synonyms:	5-hexylthiophene-2-carbaldehyde

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	5-hexylthiophene-2-carbaldehyde
Description:	5-Hexylthiophene-2-carboxaldehyde (CAS# 100943-46-2) is a useful research chemical.
Molecular Weight:	196.31
Molecular Formula:	C11H16OS
Canonical SMILES:	CCCCCCC1=CC=C(S1)C=O
InChI:	InChI=1S/C11H16OS/c1-2-3-4-5-6-10-7-8-11(9-12)13-10/h7-9H,2-6H2,1H3
InChI Key:	VWCAHBARARIQLV-UHFFFAOYSA-N
Purity:	95 %
Density:	1.017 g/mL at 25 °C
MDL:	MFCD11044868
LogP:	3.68340

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Carbonyl Compounds

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P273, P285, P301+P312, P304+P341, P330, P342+P311, and P501
Signal Word:	Danger

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.09218630
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	196.09218630
Rotatable Bond Count:	6
Topological Polar Surface Area:	45.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.2