Mattson Difluoroborate Urea - CAS 1263296-28-1

Catalog:	BB076337
Product Name:	Mattson Difluoroborate Urea
CAS:	1263296-28-1
Synonyms:	(T-4)-[2-[[[[3,5-Bis(trifluoromethyl)phenyl]amino]carbonyl-κO]amino]phenyl-κC]difluoroboron

Technical Data

IUPAC Name:	1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-difluoroboranylphenyl)urea
Description:	(T-4)-[2-[[[[3,5-Bis(trifluoromethyl)phenyl]amino]carbonyl-κO]amino]phenyl-κC]difluoroboron is a boronate urea catalyst used in insertion reactions of alcohols and thiols with diazo compounds.
Molecular Weight:	396.04
Molecular Formula:	C15H9BF8N2O
Canonical SMILES:	B(C1=CC=CC=C1NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(F)F
InChI:	InChI=1S/C15H9BF8N2O/c17-14(18,19)8-5-9(15(20,21)22)7-10(6-8)25-13(27)26-12-4-2-1-3-11(12)16(23)24/h1-7H,(H2,25,26,27)
InChI Key:	VTRJGINZAJTRDQ-UHFFFAOYSA-N
References:	Bernardim, B. et al. Syn. 48(5), 677-686, (2016).

Complexity:	491
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	396.0680184
Formal Charge:	0
Heavy Atom Count:	27
Hydrogen Bond Acceptor Count:	9
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	396.0680184
Rotatable Bond Count:	2
Topological Polar Surface Area:	41.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0