3,3'-Diformylbiphenyl - CAS 19800-47-6

Technical Data

IUPAC Name:	3-(3-formylphenyl)benzaldehyde
Description:	3,3'-Diformylbiphenyl is a useful raw material for organic synthesis, pharmaceuticals and in the industry. It is used as a reagent in the synthesis of new pseudodimeric aurones as palm pocket inhibitors of HCV RNA-dependent RNA polymerase.
Molecular Weight:	210.23
Molecular Formula:	C14H10O2
Canonical SMILES:	C1=CC(=CC(=C1)C2=CC=CC(=C2)C=O)C=O
InChI:	InChI=1S/C14H10O2/c15-9-11-3-1-5-13(7-11)14-6-2-4-12(8-14)10-16/h1-10H
InChI Key:	KRCLRHSEMGXKMY-UHFFFAOYSA-N
References:	Boiocchi, M., et al. New J. Chem., 31, 352 (2007); Meguellati, A., et al. Eur. J. Med. Chem., 115, 217 (2016); Escobar, C. A., et al. Tetrahedron Lett., 55, 5271 (2014).

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	223
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	210.068079557
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	210.068079557
Rotatable Bond Count:	3
Topological Polar Surface Area:	34.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5