2-methoxybenzene-1-carbothioamide

• ChemBase ID: 114492
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: c1(C(=S)N)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=S)N
• InChI: InChI=1S/C8H9NOS/c1-10-7-5-3-2-4-6(7)8(9)11/h2-5H,1H3,(H2,9,11)
• InChIKey: YNEHBLLUZJTDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxybenzene-1-carbothioamide
• IUPAC Traditional name: 2-methoxybenzenecarbothioamide
• Synonyms: 2-methoxybenzenecarbothioamide; 2-Methoxythiobenzamide; 2-METHOXYTHIOBENZAMIDE; 2-甲氧基苯硫代甲酰胺

Database IDs

• CAS Number: 42590-97-6
• MDL Number: MFCD04973324
• PubChem SID: 162099592
• PubChem CID: 2759731

CALCULATED PROPERTIES

• Acid pKa: 11.7014475
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5560846
• LogD (pH = 7.4): 1.5561038
• Log P: 1.5560844
• Molar Refractivity: 49.5905 cm^3
• Polarizability: 19.059698 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-113°C; 113 - 115°C
• Partition Coefficient: 1.029
• Hydrophobicity(logP): 1.551

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: 95%; 97%; 98%