N-phenylethanethioamide

• ChemBase ID: 151466
• Molecular Formular: C8H9NS
• Molecular Mass: 151.22876
• Monoisotopic Mass: 151.04557029
• SMILES: CC(=S)Nc1ccccc1
• Canonical SMILES: CC(=S)Nc1ccccc1
• InChI: InChI=1S/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
• InChIKey: MWCGLTCRJJFXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylethanethioamide
• IUPAC Traditional name: thioacetanilide
• Synonyms: Thioacetanilide; 硫代乙酰苯胺

Database IDs

• CAS Number: 637-53-6
• EC Number: 211-288-4
• MDL Number: MFCD00004942
• PubChem SID: 24849759; 162245619
• PubChem CID: 820777

CALCULATED PROPERTIES

• Acid pKa: 8.597313
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.100496
• LogD (pH = 7.4): 2.075465
• Log P: 2.1008258
• Molar Refractivity: 48.9119 cm^3
• Polarizability: 18.635918 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79 °C(lit.)

Safety Information

• RTECS: AE7350000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3CSNHC6H5

DETAILS

Sigma Aldrich - 163651

Packaging
10 g in glass bottle