3-fluoro-4-sulfanylbenzonitrile

• ChemBase ID: 278709
• Molecular Formular: C7H4FNS
• Molecular Mass: 153.1767632
• Monoisotopic Mass: 153.00484835
• SMILES: N#Cc1cc(c(cc1)S)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)S
• InChI: InChI=1S/C7H4FNS/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
• InChIKey: XQILTZVEPXZDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-sulfanylbenzonitrile
• IUPAC Traditional name: 3-fluoro-4-sulfanylbenzonitrile
• Synonyms: 3-fluoro-4-sulfanylbenzonitrile

Database IDs

• MDL Number: MFCD12109900
• PubChem SID: 164334619
• PubChem CID: 20037173

CALCULATED PROPERTIES

• Acid pKa: 4.713091
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3023429
• LogD (pH = 7.4): 0.66131765
• Log P: 2.065251
• Molar Refractivity: 40.0058 cm^3
• Polarizability: 14.877634 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.485

Product Information

• Purity: 95%