4-(trifluoromethyl)benzene-1-carbothioamide

• ChemBase ID: 10768
• Molecular Formular: C8H6F3NS
• Molecular Mass: 205.2001496
• Monoisotopic Mass: 205.01730486
• SMILES: NC(=S)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NC(=S)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
• InChIKey: IPRFNMJROWWFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(trifluoromethyl)benzenecarbothioamide
• Synonyms: 4-(Trifluoromethyl)benzenecarbothioamide; 4-(Trifluoromethyl)thiobenzamide 98%; 4-(Trifluoromethoxy)benzene-1-carbothioamide; 4-(Trifluoromethyl)thiobenzamide; 4-(Trifluoromethyl)thiobenzamide; 4-(trifluoromethyl)benzene-1-carbothioamide; 4-(三氟甲基)硫代苯甲酰胺

Database IDs

• CAS Number: 72505-21-6
• EC Number: 000-000-0
• MDL Number: MFCD00051806
• Beilstein Number: 4672885
• PubChem SID: 160974075
• PubChem CID: 2734823

CALCULATED PROPERTIES

• Acid pKa: 12.392714
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5916042
• LogD (pH = 7.4): 2.591608
• Log P: 2.5916042
• Molar Refractivity: 49.101 cm^3
• Polarizability: 17.604603 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C; 134-136°C; 135-138°C; 135-138°C
• Flash Point: >110°C
• Hydrophobicity(logP): 2.741

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant/Stench/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%