4-Bromo-2-thiophenecarboxaldehyde - CAS 18791-75-8

Name: 4-Bromo-2-thiophenecarboxaldehyde
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB014470
Product Name:	4-Bromo-2-thiophenecarboxaldehyde
CAS:	18791-75-8
Synonyms:	4-bromothiophene-2-carbaldehyde

Technical Data

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Computed Properties

IUPAC Name:	4-bromothiophene-2-carbaldehyde
Description:	4-Bromo-2-thiophenecarboxaldehyde (CAS# 18791-75-8) is also used in the preparation of N-(4-Bromo-2-thienyl)-carbamic Acid 1,1-Dimethylethyl Ester (B688120).
Molecular Weight:	191.05
Molecular Formula:	C5H3BrOS
Canonical SMILES:	C1=C(SC=C1Br)C=O
InChI:	InChI=1S/C5H3BrOS/c6-4-1-5(2-7)8-3-4/h1-3H
InChI Key:	PDONIKHDXYHTLS-UHFFFAOYSA-N
Boiling Point:	114-115 °C (11 mmHg)
Melting Point:	46-47 °C
Purity:	95 %
Density:	1.789 g/cm³
Appearance:	Pale yellow to light brown solid.
Storage:	2-8 °C
MDL:	MFCD00005431
LogP:	2.32310

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[253429-30-0]C12H16BrFO3
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[2168559-63-3]C8H10ClNO2
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride
[1018125-51-3]C12H12F3N3O2
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid

GHS Hazard Statement:	H302 (16.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
21579119	20100414	5,6-Di-2-thienyl-2,3-dihydro-pyrazine	Acta crystallographica. Section E, Structure reports online
21577946	20090919	N'-[(E)-(4-Bromo-2-thienyl)methyl-ene]isonicotinohydrazide	Acta crystallographica. Section E, Structure reports online
21577950	20090919	N'-[(E)-(4-Bromo-2-thien-yl)methyl-idene]benzohydrazide 0.06-hydrate	Acta crystallographica. Section E, Structure reports online
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology

Complexity:	96.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	189.90880
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	189.90880
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1