2,4-dichlorobenzoyl isothiocyanate

• ChemBase ID: 84037
• Molecular Formular: C8H3Cl2NOS
• Molecular Mass: 232.08652
• Monoisotopic Mass: 230.93124008
• SMILES: N(=C=S)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: S=C=NC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H3Cl2NOS/c9-5-1-2-6(7(10)3-5)8(12)11-4-13/h1-3H
• InChIKey: ZJZCYTFTHXQBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorobenzoyl isothiocyanate
• IUPAC Traditional name: 2,4-dichlorobenzoyl isothiocyanate
• Synonyms: 2,4-dichlorobenzene-1-carbonyl isothiocyanate

Database IDs

• MDL Number: MFCD00046810
• PubChem SID: 162071153
• PubChem CID: 2781343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4447427
• LogD (pH = 7.4): 3.4447427
• Log P: 3.4447427
• Molar Refractivity: 56.0784 cm^3
• Polarizability: 21.744043 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true