CAS 18791-75-8 | 2-Thiophenecarboxaldehyde, 4-bromo- | CAS Number 18791-75-8

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18791-75-8 | 2-Thiophenecarboxaldehyde, 4-bromo-

CAS No: 18791-75-8 Catalog No: AG002GKV MDL No:MFCD00005431

Product Description

Catalog Number:

AG002GKV

Chemical Name:

2-Thiophenecarboxaldehyde, 4-bromo-

CAS Number:

18791-75-8

Molecular Formula:

C5H3BrOS

Molecular Weight:

191.0457

MDL Number:

MFCD00005431

IUPAC Name:

4-bromothiophene-2-carbaldehyde

InChI:

InChI=1S/C5H3BrOS/c6-4-1-5(2-7)8-3-4/h1-3H

InChI Key:

PDONIKHDXYHTLS-UHFFFAOYSA-N

SMILES:

Brc1cc(sc1)C=O

EC Number:

242-577-3

Properties

Complexity:

96.4

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

189.909g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

191.042g/mol

Monoisotopic Mass:

189.909g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

45.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.1

Literature

Title	Journal
5,6-Di-2-thienyl-2,3-dihydro-pyrazine.	Acta crystallographica. Section E, Structure reports online 20100501
N'-[(E)-(4-Bromo-2-thienyl)methyl-ene]isonicotinohydrazide.	Acta crystallographica. Section E, Structure reports online 20091001
Prediction of genotoxicity of chemical compounds by statistical learning methods.	Chemical research in toxicology 20050601