2,4-Bis(trifluoromethyl)benzaldehyde - CAS 59664-42-5

Name: 2,4-Bis(trifluoromethyl)benzaldehyde
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB030451
Product Name:	2,4-Bis(trifluoromethyl)benzaldehyde
CAS:	59664-42-5
Synonyms:	2,4-bis(trifluoromethyl)benzaldehyde

Technical Data

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Computed Properties

IUPAC Name:	2,4-bis(trifluoromethyl)benzaldehyde
Description:	2,4-Bis(trifluoromethyl)benzaldehyde (CAS# 59664-42-5) is a useful research chemical.
Molecular Weight:	242.12
Molecular Formula:	C9H4F6O
Canonical SMILES:	C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)C=O
InChI:	InChI=1S/C9H4F6O/c10-8(11,12)6-2-1-5(4-16)7(3-6)9(13,14)15/h1-4H
InChI Key:	DLRCWXOCZIUZBS-UHFFFAOYSA-N
Boiling Point:	188.8 °C at 760 mmHg
Purity:	95 %
Density:	1.48 g/cm³
Appearance:	Clear, colorless to pale yellow liquid
MDL:	MFCD00083535
LogP:	3.53670

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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
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea
[1431966-64-1]C10H17ClN2O2S
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[2168559-63-3]C8H10ClNO2
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride
[69616-74-6]C18H18O6
2',4-Dihydroxy-3',4',6'-trimethoxychalcone

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2020253867-A1	Small-molecule compound having a2a adenosine receptor antagonism	20190621
WO-2020253870-A1	6-hydrazinoadenosine compound having a2a adenosine receptor agonist activity	20190621
WO-2020253872-A1	2-benzylidene hydrazinoadenosine compounds having a2a adenosine receptor agnostic activity	20190621
US-2020234798-A1	Extrapolative prediction of enantioselectivity enabled by computer-driven workflow, new molecular representations and machine learning	20190117
CN-112639467-A	Platelet simulation particle, preparation method thereof and quality control substance or calibrator containing the simulation particle	20181225

PMID	Publication Date	Title	Journal
21375334	20110414	Design, synthesis, and structure-activity relationship exploration of 1-substituted 4-aroyl-3-hydroxy-5-phenyl-1H-pyrrol-2(5H)-one analogues as inhibitors of the annexin A2-S100A10 protein interaction	Journal of medicinal chemistry
21588249	20100703	Bis{(E)-N'-[2,4-bis(trifluoro-meth-yl)benzyl-idene]isonicotinohydrazide} monohydrate	Acta crystallographica. Section E, Structure reports online

Complexity:	256
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	242.01663372
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	242.01663372
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2