1-chloro-3-isothiocyanato-2-methylbenzene

• ChemBase ID: 87006
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: N(=C=S)c1c(c(ccc1)Cl)C
• Canonical SMILES: Cc1c(cccc1Cl)N=C=S
• InChI: InChI=1S/C8H6ClNS/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
• InChIKey: ZXEZATIRZLJXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-isothiocyanato-2-methylbenzene
• IUPAC Traditional name: 1-chloro-3-isothiocyanato-2-methylbenzene
• Synonyms: 3-chloro-2-methylphenyl isothiocyanate

Database IDs

• CAS Number: 19241-35-1
• MDL Number: MFCD00022056
• PubChem SID: 162074122
• PubChem CID: 140504

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1125355
• LogD (pH = 7.4): 4.112537
• Log P: 4.112537
• Molar Refractivity: 52.9669 cm^3
• Polarizability: 19.650816 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%