2-methylbenzene-1-carbothioamide

• ChemBase ID: 297850
• Molecular Formular: C8H9NS
• Molecular Mass: 151.22876
• Monoisotopic Mass: 151.04557029
• SMILES: Cc1ccccc1C(=S)N
• Canonical SMILES: NC(=S)c1ccccc1C
• InChI: InChI=1S/C8H9NS/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H2,9,10)
• InChIKey: DEFUMLHLEJNWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1-carbothioamide
• IUPAC Traditional name: 2-methylbenzenecarbothioamide
• Synonyms: 2-methylbenzenecarbothioamide; 2-Methyl(thiobenzamide); 2-METHYL-THIOBENZAMIDE; 2-甲基(硫代苯甲酰胺)

Database IDs

• CAS Number: 53515-19-8
• MDL Number: MFCD03945350
• PubChem SID: 180683381
• PubChem CID: 816810

CALCULATED PROPERTIES

• Acid pKa: 12.941242
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2271771
• LogD (pH = 7.4): 2.227178
• Log P: 2.2271771
• Molar Refractivity: 48.1685 cm^3
• Polarizability: 18.340937 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-73°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%; 98%