4-methylbenzene-1-carbothioamide

• ChemBase ID: 32163
• Molecular Formular: C8H9NS
• Molecular Mass: 151.22876
• Monoisotopic Mass: 151.04557029
• SMILES: c1c(ccc(c1)C(=S)N)C
• Canonical SMILES: NC(=S)c1ccc(cc1)C
• InChI: InChI=1S/C8H9NS/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)
• InChIKey: QXYZSNGZMDVLKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-carbothioamide
• IUPAC Traditional name: 4-methylbenzenecarbothioamide
• Synonyms: 4-Methyl(thiobenzamide); 4-Methylbenzothioamide; 4-Methylbenzenethioamide; 4-Methylbenzene-1-carbothioamide; 4-Methylbenzenethioamide; 4-METHYL(THIOBENZAMIDE); 4-甲基硫代苯甲酰胺

Database IDs

• CAS Number: 2362-62-1
• MDL Number: MFCD00173750
• PubChem SID: 160995470
• PubChem CID: 737209

CALCULATED PROPERTIES

• Acid pKa: 12.889513
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2271771
• LogD (pH = 7.4): 2.2271783
• Log P: 2.2271771
• Molar Refractivity: 48.1685 cm^3
• Polarizability: 18.34006 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-169°C; 169-171°C; 170-174 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36
• Safety Statements: 26; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H319
• GHS Precautionary statements: P280F; P305 + P351 + P338

Product Information

• Purity: 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C8H9NS

DETAILS

Sigma Aldrich - 709786

Packaging
1 g in glass bottle