1-chloro-2-isothiocyanato-3,5-dimethylbenzene

• ChemBase ID: 250713
• Molecular Formular: C9H8ClNS
• Molecular Mass: 197.68452
• Monoisotopic Mass: 197.00659794
• SMILES: c1(c(cc(cc1C)C)Cl)N=C=S
• Canonical SMILES: S=C=Nc1c(C)cc(cc1Cl)C
• InChI: InChI=1S/C9H8ClNS/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3
• InChIKey: BZMBGNFFOMXBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-isothiocyanato-3,5-dimethylbenzene
• IUPAC Traditional name: 1-chloro-2-isothiocyanato-3,5-dimethylbenzene
• Synonyms: 1-chloro-2-isothiocyanato-3,5-dimethylbenzene

Database IDs

• MDL Number: MFCD07681944
• PubChem SID: 164306623
• PubChem CID: 7131397

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6259575
• LogD (pH = 7.4): 4.6259584
• Log P: 4.6259584
• Molar Refractivity: 58.0081 cm^3
• Polarizability: 21.438107 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 5.184

Product Information

• Purity: 95%