2,3-dihydro-1,4-benzodioxine-2-carbothioamide

• ChemBase ID: 82782
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: O1C(C(=S)N)COc2ccccc12
• Canonical SMILES: NC(=S)C1COc2c(O1)cccc2
• InChI: InChI=1S/C9H9NO2S/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H2,10,13)
• InChIKey: ZOHVHNZPAGHKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-2-carbothioamide
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-2-carbothioamide
• Synonyms: 2,3-Dihydro-1,4-benzodioxin-2-carbothioamide; 1,4-Benzodioxane-2-thiocarboxamide; 2,3-dihydro-1,4-benzodioxine-2-carbothioamide; 1,4-苯并二氧六环-2-硫代甲酰胺

Database IDs

• CAS Number: 147031-85-4
• EC Number: None
• MDL Number: MFCD00084889
• PubChem SID: 162069901
• PubChem CID: 2779081

CALCULATED PROPERTIES

• Acid pKa: 10.431793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2592494
• LogD (pH = 7.4): 1.2596047
• Log P: 1.2592449
• Molar Refractivity: 52.6584 cm^3
• Polarizability: 21.047247 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-176°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• 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: 97%