2-fluoro-4-isothiocyanato-1-methylbenzene

• ChemBase ID: 250561
• Molecular Formular: C8H6FNS
• Molecular Mass: 167.2033432
• Monoisotopic Mass: 167.02049842
• SMILES: C(=Nc1cc(c(cc1)C)F)=S
• Canonical SMILES: S=C=Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C8H6FNS/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
• InChIKey: HWQXMSAUWJPXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 143782-23-4
• MDL Number: MFCD00046799
• PubChem SID: 164306471
• PubChem CID: 279086

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6511931
• LogD (pH = 7.4): 3.6511943
• Log P: 3.6511943
• Molar Refractivity: 48.3785 cm^3
• Polarizability: 17.437122 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.115

Product Information

• Purity: 95%