3,5-Bis(trifluoromethyl)benzaldehyde - CAS 401-95-6

Name: 3,5-Bis(trifluoromethyl)benzaldehyde
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB024363
Product Name:	3,5-Bis(trifluoromethyl)benzaldehyde
CAS:	401-95-6
Synonyms:	3,5-bis(trifluoromethyl)benzaldehyde

Technical Data

IUPAC Name:	3,5-bis(trifluoromethyl)benzaldehyde
Description:	3,5-Bis(trifluoromethyl)benzaldehyde (CAS# 401-95-6) is an intermediate used in the preparation of meso-3,5-bis(trifluoromethyl)phenyl-substituted expanded porphyrins and its nitrogen-expanded analogs.
Molecular Weight:	242.12
Molecular Formula:	C9H4F6O
Canonical SMILES:	C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C=O
InChI:	InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H
InChI Key:	LDWLIXZSDPXYDR-UHFFFAOYSA-N
Boiling Point:	37 °C (1.3 mmHg)
Melting Point:	-2 °C
Purity:	98 %
Density:	1.469 g/cm³
Appearance:	Clear colorless to yellow liquid
MDL:	MFCD00010206
LogP:	3.53670

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
CN-113214045-A	Preparation process of high-purity 3, 5-bis (trifluoromethyl) benzyl alcohol	20210427
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WO-2021076755-A1	An activity-guide map of electrophile-cysteine interactions in primary human immune cells	20191016
CN-110627610-A	Method for synthesizing alkyne by catalyzing asymmetric cross coupling	20190829

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
21583249	20090529	Ethyl 4-[3,5-bis-(trifluoro-meth-yl)phen-yl]-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate	Acta crystallographica. Section E, Structure reports online
19006128	20081201	meso-3,5-Bis(trifluoromethyl)phenyl-substituted expanded porphyrins: synthesis, characterization, and optical, electrochemical, and photophysical properties	Chemistry, an Asian journal

Complexity:	234
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:	3.7