Tris(2-tolyl)boroxin - CAS 7294-50-0

Catalog:	BB057180
Product Name:	Tris(2-tolyl)boroxin
CAS:	7294-50-0
Synonyms:	2,4,6-Tris(2-methylphenyl)boroxin; 2,4,6-Tris(2-methylphenyl)boroxine; 2-Methylphenylboronic Acid Trimer; Tri(o-tolyl)boroxine; Tris(2-methylphenyl)boroxin

Technical Data

IUPAC Name:	2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane
Description:	Tris(2-tolyl)boroxin is an intermediate in the synthesis of Aflatoxin G2-d3 (A357487), Labelled Aflatoxin G2. Aflatoxins B1, B2, G1, G2 as secondary metabolites of fungal species such as Aspergillus flavus or Aspergillus parasiticus growing on a variety of foods (peanuts, nuts, spices, cereals). Aflatoxins are a group of very carcinogenic mycotoxins with hepatotoxic effects.Environmental contaminants; Food contaminants
Molecular Weight:	353.83
Molecular Formula:	C21H21B3O3
Canonical SMILES:	B1(OB(OB(O1)C2=CC=CC=C2C)C3=CC=CC=C3C)C4=CC=CC=C4C
InChI:	InChI=1S/C21H21B3O3/c1-16-10-4-7-13-19(16)22-25-23(20-14-8-5-11-17(20)2)27-24(26-22)21-15-9-6-12-18(21)3/h4-15H,1-3H3
InChI Key:	KQCVRJJUFONPLO-UHFFFAOYSA-N
Solubility:	Toluene
Appearance:	Off-white solid
Storage:	Refrigerator
References:	Cifford, R., et al. Nature, 209, 312 (1966), Wogan, et al. Food Cosmet. Toxicol., 12, 681 (1974), Sinz, M.W., et al. J. Toxicol. Toxin Rev., 10, 87 (1991), Shantha, T., et al. Nat. Toxins, 7, 175 (1999), Kim, J., et al. J. Food Prod., 63, 1295 (2000),.

Complexity:	401
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	354.176985
Formal Charge:	0
Heavy Atom Count:	27
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	354.176985
Rotatable Bond Count:	3
Topological Polar Surface Area:	27.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0