4-fluorobenzoyl isothiocyanate

• ChemBase ID: 251397
• Molecular Formular: C8H4FNOS
• Molecular Mass: 181.1868632
• Monoisotopic Mass: 180.99976297
• SMILES: C(=NC(=O)c1ccc(cc1)F)=S
• Canonical SMILES: S=C=NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H4FNOS/c9-7-3-1-6(2-4-7)8(11)10-5-12/h1-4H
• InChIKey: GZMSWUYBYCVYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzoyl isothiocyanate
• IUPAC Traditional name: 4-fluorobenzoyl isothiocyanate
• Synonyms: 4-fluorobenzoyl isothiocyanate

Database IDs

• MDL Number: MFCD12188706
• PubChem SID: 164307307
• PubChem CID: 249089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3793554
• LogD (pH = 7.4): 2.3793554
• Log P: 2.3793554
• Molar Refractivity: 46.6852 cm^3
• Polarizability: 17.607931 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.558

Product Information

• Purity: 95%