2-(2,6-dichlorophenyl)-2-hydroxyacetonitrile

• ChemBase ID: 239119
• Molecular Formular: C8H5Cl2NO
• Molecular Mass: 202.0374
• Monoisotopic Mass: 200.97481915
• SMILES: c1(c(Cl)cccc1Cl)C(C#N)O
• Canonical SMILES: OC(c1c(Cl)cccc1Cl)C#N
• InChI: InChI=1S/C8H5Cl2NO/c9-5-2-1-3-6(10)8(5)7(12)4-11/h1-3,7,12H
• InChIKey: PQZULIDMYBWYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenyl)-2-hydroxyacetonitrile
• IUPAC Traditional name: 2-(2,6-dichlorophenyl)-2-hydroxyacetonitrile
• Synonyms: 2-(2,6-dichlorophenyl)-2-hydroxyacetonitrile

Database IDs

• MDL Number: MFCD12169386
• PubChem SID: 164295029
• PubChem CID: 13093564

CALCULATED PROPERTIES

• Acid pKa: 11.275102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.161873
• LogD (pH = 7.4): 2.1618161
• Log P: 2.1618738
• Molar Refractivity: 47.2927 cm^3
• Polarizability: 18.30411 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.015

Product Information

• Purity: 95%