4-fluoro-2-isothiocyanato-1-methylbenzene

• ChemBase ID: 7227
• Molecular Formular: C8H6FNS
• Molecular Mass: 167.2033432
• Monoisotopic Mass: 167.02049842
• SMILES: c1(ccc(c(c1)N=C=S)C)F
• Canonical SMILES: Cc1ccc(cc1N=C=S)F
• InChI: InChI=1S/C8H6FNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
• InChIKey: QVCYTKXGZLOVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-isothiocyanato-1-methylbenzene
• IUPAC Traditional name: 4-fluoro-2-isothiocyanato-1-methylbenzene
• Synonyms: 2-methyl-5-fluorophenyl isothiocyanate; 5-Fluoro-2-methylphenyl isothiocyanate

Database IDs

• CAS Number: 175205-39-7
• MDL Number: MFCD00046800
• PubChem SID: 160970534
• PubChem CID: 519443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6511934
• LogD (pH = 7.4): 3.6511943
• Log P: 3.6511943
• Molar Refractivity: 48.3785 cm^3
• Polarizability: 17.436926 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101°C/20mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%