8005-79-6 Purity
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Specification
The molecular formula of Vat Orange 1 is C24H10Br2O2.
The molecular weight of Vat Orange 1 is 490.1 g/mol.
The IUPAC name of Vat Orange 1 is 3,6-dibromohexacyclo[10.10.2.0 2,7 .0 9,23 .0 13,18 .0 20,24 ]tetracosa-1(22),2,4,6,9(23),10,12(24),13,15,17,20-undecaene-8,19-dione.
The InChI of Vat Orange 1 is InChI=1S/C24H10Br2O2/c25-17-9-10-18(26)22-21(17)14-6-8-15-19-12(5-7-16(20(14)19)24(22)28)11-3-1-2-4-13(11)23(15)27/h1-10H.
The InChIKey of Vat Orange 1 is XMDMAACDNUUUHQ-UHFFFAOYSA-N.
The canonical SMILES of Vat Orange 1 is C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=C(C=CC(=C56)Br)Br)C2=O.
The CAS number for Vat Orange 1 is 1324-11-4.
The XLogP3-AA value of Vat Orange 1 is 6.8.
Vat Orange 1 has 2 hydrogen bond acceptors.
The formal charge of Vat Orange 1 is 0.