3-methoxybenzene-1-carbothioamide

• ChemBase ID: 143416
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: COc1cccc(c1)C(=S)N
• Canonical SMILES: COc1cccc(c1)C(=S)N
• InChI: InChI=1S/C8H9NOS/c1-10-7-4-2-3-6(5-7)8(9)11/h2-5H,1H3,(H2,9,11)
• InChIKey: LQSZSWBMLMGWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzene-1-carbothioamide
• IUPAC Traditional name: 3-methoxybenzenecarbothioamide
• Synonyms: 3-Methoxybenzenecarbothioamide; 3-Methoxythiobenzamide; 3-METHOXYTHIOBENZAMIDE; 3-甲氧基苯硫代酰胺; 3-甲氧基硫代苯甲酰胺; 3-甲氧基苯硫代甲酰胺

Database IDs

• CAS Number: 64559-06-4
• MDL Number: MFCD04627361
• PubChem SID: 162237636
• PubChem CID: 2060838

CALCULATED PROPERTIES

• Acid pKa: 12.240707
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5560845
• LogD (pH = 7.4): 1.55609
• Log P: 1.5560844
• Molar Refractivity: 49.5905 cm^3
• Polarizability: 19.056929 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100°C; 98-102 °C

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36-43
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H317-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H9NOS

DETAILS

Sigma Aldrich - 724912

Packaging
1 g in glass bottle