4-fluorobenzene-1-carbothioamide

• ChemBase ID: 100306
• Molecular Formular: C7H6FNS
• Molecular Mass: 155.1926432
• Monoisotopic Mass: 155.02049842
• SMILES: NC(=S)c1ccc(cc1)F
• Canonical SMILES: NC(=S)c1ccc(cc1)F
• InChI: InChI=1S/C7H6FNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: VQFOHZWOKJQOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1-carbothioamide
• IUPAC Traditional name: 4-fluorobenzenecarbothioamide
• Synonyms: 4-Fluorobenzenecarbothioamide; 4-Fluorothiobenzamide 95+%; 4-Fluorothiobenzamide; 4-fluoro-1-benzenecarbothioamide; 4-FLUOROTHIOBENZAMIDE; 4-氟硫代苄胺; 4-氟硫代苯甲酰胺

Database IDs

• CAS Number: 22179-72-2
• EC Number: 244-820-9
• MDL Number: MFCD01313285
• PubChem SID: 162087389
• PubChem CID: 737223

CALCULATED PROPERTIES

• Acid pKa: 12.388851
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.8564577
• LogD (pH = 7.4): 1.8564616
• Log P: 1.8564576
• Molar Refractivity: 43.3437 cm^3
• Polarizability: 16.17974 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C; 140-145 °C; 146-148°C

Safety Information

• Storage Warning: Toxic/Stench
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-43; 25
• Safety Statements: 36/37; 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H317
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H6FNS

DETAILS

Sigma Aldrich - 684775

Packaging
1 g in glass bottle