3-methylbenzene-1-carbothioamide

• ChemBase ID: 32162
• Molecular Formular: C8H9NS
• Molecular Mass: 151.22876
• Monoisotopic Mass: 151.04557029
• SMILES: c1(cccc(c1)C)C(=S)N
• Canonical SMILES: Cc1cccc(c1)C(=S)N
• InChI: InChI=1S/C8H9NS/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10)
• InChIKey: NUFFXGAGGYWFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzene-1-carbothioamide
• IUPAC Traditional name: 3-methylbenzenecarbothioamide
• Synonyms: 3-Methylbenzenethioamide; 3-Methylbenzene-1-carbothioamide; 3-Methyl(thiobenzamide); 3-METHYL-THIOBENZAMIDE; 3-methylbenzenecarbothioamide; 3-甲硫基苯甲酰胺

Database IDs

• CAS Number: 2362-63-2
• MDL Number: MFCD01314035
• PubChem SID: 160995469
• PubChem CID: 736826

CALCULATED PROPERTIES

• Acid pKa: 12.742453
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2271771
• LogD (pH = 7.4): 2.2271788
• Log P: 2.2271771
• Molar Refractivity: 48.1685 cm^3
• Polarizability: 18.34035 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-86°C; 87-89°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 97%; 98%