Molecule ID: 138756227

IUPAC Name: 2-bromo-2-(bromomethyl)pentanedinitrile;1-phenoxyethanol

Description: The molecule is a preservative for cosmetics and toiletries containing two active ingredients, 1,2-dibromo-2,4-dicyanobutane and 2-phenoxyethanol in the ratio 1:4. It contains a 2-phenoxyethanol and a 2-bromo-2-(bromomethyl)pentanedinitrile.

SMILES: CC(O)Oc1ccccc1.CC(O)Oc1ccccc1.CC(O)Oc1ccccc1.CC(O)Oc1ccccc1.N#CCCC(Br)(C#N)CBr

SELFIES: [C][C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[N][#C][C][C][C][Branch1][C][Br][Branch1][Ring1][C][#N][C][Br]

InChI: InChI=1S/4C8H10O2.C6H6Br2N2/c4*1-7(9)10-8-5-3-2-4-6-8;7-4-6(8,5-10)2-1-3-9/h4*2-7,9H,1H3;1-2,4H2

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: nan