1,2-dichloro-4-isothiocyanatobenzene

• ChemBase ID: 107275
• Molecular Formular: C7H3Cl2NS
• Molecular Mass: 204.07642
• Monoisotopic Mass: 202.93632546
• SMILES: Clc1ccc(cc1Cl)N=C=S
• Canonical SMILES: S=C=Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
• InChIKey: OSBIEFWIIINTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-isothiocyanatobenzene
• IUPAC Traditional name: 1,2-dichloro-4-isothiocyanatobenzene
• Synonyms: 3,4-DICHLOROPHENYL ISOTHIOCYANATE

Database IDs

• CAS Number: 6590-94-9
• EC Number: 229-526-0
• PubChem SID: 162093177
• PubChem CID: 23065

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2031593
• LogD (pH = 7.4): 4.2031603
• Log P: 4.2031603
• Molar Refractivity: 52.7305 cm^3
• Polarizability: 19.801182 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NX8490000

DETAILS

MP Biomedicals - 05203174

MP Biomedicals Rare Chemical collection