3-chloro-4-fluorobenzene-1-carbothioamide

• ChemBase ID: 93732
• Molecular Formular: C7H5ClFNS
• Molecular Mass: 189.6377032
• Monoisotopic Mass: 188.98152607
• SMILES: Fc1ccc(cc1Cl)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H5ClFNS/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)
• InChIKey: RSGPCKCTKDCMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluorobenzene-1-carbothioamide
• IUPAC Traditional name: 3-chloro-4-fluorobenzenecarbothioamide
• Synonyms: 3-Chloro-4-fluorothiobenzamide; 3-Chloro-4-fluorothiobenzamide; 3-氯-4-氟硫代苯甲酰胺

Database IDs

• CAS Number: 130560-97-3
• EC Number: 000-000-0
• MDL Number: MFCD00042478
• Beilstein Number: 7757675
• PubChem SID: 162080398
• PubChem CID: 2779521

CALCULATED PROPERTIES

• Acid pKa: 12.012175
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4605024
• LogD (pH = 7.4): 2.4605117
• Log P: 2.4605024
• Molar Refractivity: 48.1485 cm^3
• Polarizability: 18.108908 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-130°C; 129-130°C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302
• GHS Precautionary statements: P261-P321-P304+P340-P311-P405-P501A

Product Information

• Purity: 97%