2-fluorobenzene-1-carbothioamide

• ChemBase ID: 52228
• Molecular Formular: C7H6FNS
• Molecular Mass: 155.1926432
• Monoisotopic Mass: 155.02049842
• SMILES: C(=S)(c1c(cccc1)F)N
• Canonical SMILES: NC(=S)c1ccccc1F
• InChI: InChI=1S/C7H6FNS/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: IEMYDFIJEIAQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluorobenzene-1-carbothioamide
• IUPAC Traditional name: 2-fluorobenzenecarbothioamide
• Synonyms: 2-Fluorothiobenzamide; 2-fluorobenzenecarbothioamide

Database IDs

• CAS Number: 75907-82-3
• MDL Number: MFCD04973316
• PubChem SID: 162056991
• PubChem CID: 2734821

CALCULATED PROPERTIES

• Acid pKa: 10.767956
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.8564597
• LogD (pH = 7.4): 1.8566236
• Log P: 1.8564576
• Molar Refractivity: 43.3437 cm^3
• Polarizability: 16.18337 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Stench
• TSCA Listed: false

Product Information

• Purity: 98%