2-chloro-1-isothiocyanato-4-methylbenzene

• ChemBase ID: 51947
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: c1(c(cc(cc1)C)Cl)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1Cl)C
• InChI: InChI=1S/C8H6ClNS/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3
• InChIKey: UIZZXGXTVVWRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-isothiocyanato-4-methylbenzene
• IUPAC Traditional name: 2-chloro-1-isothiocyanato-4-methylbenzene
• Synonyms: 2-Chloro-4-methylphenyl isothiocyanate; 3-Chloro-4-(isothiocyanato)toluene

Database IDs

• CAS Number: 57878-93-0
• MDL Number: MFCD00046791
• PubChem SID: 162056710
• PubChem CID: 143529

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1125364
• LogD (pH = 7.4): 4.112537
• Log P: 4.112537
• Molar Refractivity: 52.9669 cm^3
• Polarizability: 19.671778 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138°C/20mm
• Density: 1.22

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Store under Nitrogen
• TSCA Listed: false

Product Information

• Purity: 95%; 98%