4-fluoro-1-isothiocyanato-2-methylbenzene

• ChemBase ID: 7233
• Molecular Formular: C8H6FNS
• Molecular Mass: 167.2033432
• Monoisotopic Mass: 167.02049842
• SMILES: c1c(cc(c(c1)N=C=S)C)F
• Canonical SMILES: S=C=Nc1ccc(cc1C)F
• InChI: InChI=1S/C8H6FNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
• InChIKey: WFIPMZZOAIIOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-isothiocyanato-2-methylbenzene
• IUPAC Traditional name: 4-fluoro-1-isothiocyanato-2-methylbenzene
• Synonyms: 4-Fluoro-2-methylphenyl isothiocyanate

Database IDs

• CAS Number: 52317-97-2
• MDL Number: MFCD00046805
• PubChem SID: 160970540
• PubChem CID: 2737399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.651192
• LogD (pH = 7.4): 3.6511943
• Log P: 3.6511943
• Molar Refractivity: 48.3785 cm^3
• Polarizability: 17.436695 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102°C/20mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%