1-fluoro-2-isothiocyanato-4-methylbenzene

• ChemBase ID: 265290
• Molecular Formular: C8H6FNS
• Molecular Mass: 167.2033432
• Monoisotopic Mass: 167.02049842
• SMILES: C(=Nc1c(ccc(c1)C)F)=S
• Canonical SMILES: Cc1cc(N=C=S)c(cc1)F
• InChI: InChI=1S/C8H6FNS/c1-6-2-3-7(9)8(4-6)10-5-11/h2-4H,1H3
• InChIKey: ZRTIOORZVIMCBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05864298
• PubChem SID: 164321200
• PubChem CID: 2759031

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.651194
• LogD (pH = 7.4): 3.6511943
• Log P: 3.6511943
• Molar Refractivity: 48.3785 cm^3
• Polarizability: 17.436983 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.087

Product Information

• Purity: 95%