2-ethoxybenzene-1-carbothioamide

• ChemBase ID: 262011
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: c1(C(=S)N)c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C(=S)N
• InChI: InChI=1S/C9H11NOS/c1-2-11-8-6-4-3-5-7(8)9(10)12/h3-6H,2H2,1H3,(H2,10,12)
• InChIKey: FUQRHZQJAIHJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxybenzene-1-carbothioamide
• IUPAC Traditional name: 2-ethoxybenzenecarbothioamide
• Synonyms: 2-Ethoxythiobenzamide; 2-ethoxybenzene-1-carbothioamide

Database IDs

• CAS Number: 725702-35-2
• MDL Number: MFCD06090837
• PubChem SID: 164317921
• PubChem CID: 7745241

CALCULATED PROPERTIES

• Acid pKa: 11.693013
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9128926
• LogD (pH = 7.4): 1.9129121
• Log P: 1.9128923
• Molar Refractivity: 54.3391 cm^3
• Polarizability: 20.904911 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-119°C; 115 - 117°C
• Hydrophobicity(logP): 2.08

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%