2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile

• ChemBase ID: 265647
• Molecular Formular: C8HCl3N2O
• Molecular Mass: 247.46534
• Monoisotopic Mass: 245.9154457
• SMILES: c1(c(c(c(c(c1Cl)Cl)O)C#N)Cl)C#N
• Canonical SMILES: N#Cc1c(O)c(Cl)c(c(c1Cl)C#N)Cl
• InChI: InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H
• InChIKey: MDQKYGOECVSPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile
• IUPAC Traditional name: 2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile
• Synonyms: 2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile

Database IDs

• MDL Number: MFCD00152214
• PubChem SID: 164321557
• PubChem CID: 34217

CALCULATED PROPERTIES

• Acid pKa: 4.0153055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8086764
• LogD (pH = 7.4): 1.2016855
• Log P: 3.194007
• Molar Refractivity: 53.8965 cm^3
• Polarizability: 20.54211 Å^3
• Polar Surface Area: 67.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 2.874

Product Information

• Purity: 95%