1,5-dichloro-2-isothiocyanato-3-methylbenzene

• ChemBase ID: 73988
• Molecular Formular: C8H5Cl2NS
• Molecular Mass: 218.103
• Monoisotopic Mass: 216.95197553
• SMILES: Clc1c(c(cc(c1)Cl)C)N=C=S
• Canonical SMILES: S=C=Nc1c(C)cc(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl2NS/c1-5-2-6(9)3-7(10)8(5)11-4-12/h2-3H,1H3
• InChIKey: INEPHFOQAAZPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloro-2-isothiocyanato-3-methylbenzene
• IUPAC Traditional name: 1,5-dichloro-2-isothiocyanato-3-methylbenzene
• Synonyms: 2,4-Dichloro-6-methylphenyl isothiocyanate

Database IDs

• MDL Number: MFCD00832696
• PubChem SID: 162038907
• PubChem CID: 2736013

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7165813
• LogD (pH = 7.4): 4.716582
• Log P: 4.716582
• Molar Refractivity: 57.7717 cm^3
• Polarizability: 21.554604 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-58°C

Safety Information

• Storage Warning: Irritant