2,4-dichloro-1-(isothiocyanatomethyl)benzene

• ChemBase ID: 52091
• Molecular Formular: C8H5Cl2NS
• Molecular Mass: 218.103
• Monoisotopic Mass: 216.95197553
• SMILES: C(c1c(cc(cc1)Cl)Cl)N=C=S
• Canonical SMILES: S=C=NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl2NS/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2
• InChIKey: JZHPXEMPVDMDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-(isothiocyanatomethyl)benzene
• IUPAC Traditional name: 2,4-dichloro-1-(isothiocyanatomethyl)benzene
• Synonyms: 2,4-Dichlorobenzyl isothiocyanate

Database IDs

• CAS Number: 18967-41-4
• MDL Number: MFCD00046818
• PubChem SID: 162056854
• PubChem CID: 140455

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0022125
• LogD (pH = 7.4): 4.0022125
• Log P: 4.0022125
• Molar Refractivity: 55.5513 cm^3
• Polarizability: 21.627546 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-28°C
• Boiling Point: 126°C/1mm

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 99%