3-fluoro-4-methylbenzene-1-carbothioamide

• ChemBase ID: 54156
• Molecular Formular: C8H8FNS
• Molecular Mass: 169.2192232
• Monoisotopic Mass: 169.03614848
• SMILES: c1c(c(cc(c1)C(=S)N)F)C
• Canonical SMILES: NC(=S)c1ccc(c(c1)F)C
• InChI: InChI=1S/C8H8FNS/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H2,10,11)
• InChIKey: WFCXNRMNVWYANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methylbenzene-1-carbothioamide
• IUPAC Traditional name: 3-fluoro-4-methylbenzenecarbothioamide
• Synonyms: 3-Fluoro-4-methyl-thiobenzamide; 3-Fluoro-4-methyl(thiobenzamide); 3-Fluoro-4-methylbenzene-1-carbothioamide; 3-氟-4-甲基硫代苯甲酰胺

Database IDs

• CAS Number: 175277-87-9
• MDL Number: MFCD00275549
• PubChem SID: 162058919
• PubChem CID: 3823232

CALCULATED PROPERTIES

• Acid pKa: 12.240928
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.369879
• LogD (pH = 7.4): 2.3698847
• Log P: 2.369879
• Molar Refractivity: 48.3849 cm^3
• Polarizability: 17.945225 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%+; 97%