2,3-Difluorobenzaldehyde - CAS 2646-91-5

Name: 2,3-Difluorobenzaldehyde
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2,3-difluorobenzaldehyde
Description:	2,3-Difluorobenzaldehyde (CAS# 2646-91-5) is the fluorinated building block used for the synthesis of more complex pharmaceutical and biologically active compounds, such as Cyclopentapyridine and Thienopyridine derivatives as potential calcium channel Modulators.
Molecular Weight:	142.10
Molecular Formula:	C7H4F2O
Canonical SMILES:	C1=CC(=C(C(=C1)F)F)C=O
InChI:	InChI=1S/C7H4F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-4H
InChI Key:	WDBAXYQUOZDFOJ-UHFFFAOYSA-N
Boiling Point:	64-65 °C (17 mmHg)
Melting Point:	64-65 °C
Purity:	98 %
Density:	1.301 g/cm³
Appearance:	Clear pale yellow liquid
Storage:	Room temperature.
MDL:	MFCD00010292
LogP:	1.77730

GHS Hazard Statement:	H226 (97.92%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
21179412	20101217	Α-galactosylceramide analogs with weak agonist activity for human iNKT cells define new candidate anti-inflammatory agents	PloS one
16958529	20060915	Synthesis and optical resolution of aminophosphines with axially chiral C(aryl)-N(amine) bonds for use as ligands in asymmetric catalysis	The Journal of organic chemistry

Complexity:	127
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	142.02302107
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	142.02302107
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6