3-methylbenzene-1-carbothioamide; formaldehyde

• ChemBase ID: 298054
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: Cc1cccc(c1)C(=S)N.C=O
• Canonical SMILES: Cc1cccc(c1)C(=S)N.C=O
• InChI: InChI=1S/C8H9NS.CH2O/c1-6-3-2-4-7(5-6)8(9)10;1-2/h2-5H,1H3,(H2,9,10);1H2
• InChIKey: ZUABYWGKFLWKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzene-1-carbothioamide; formaldehyde
• IUPAC Traditional name: 3-methylbenzenecarbothioamide; formaldehyde
• Synonyms: 3-Ethoxythiobenzamide; 3-乙氧基硫代苯甲酰胺

Database IDs

• CAS Number: 747411-11-6
• MDL Number: MFCD05270860
• PubChem SID: 180683585
• PubChem CID: 73995326

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

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%