4-hydroxybenzene-1-carbothioamide

• ChemBase ID: 66513
• Molecular Formular: C7H7NOS
• Molecular Mass: 153.20158
• Monoisotopic Mass: 153.02483485
• SMILES: C(=S)(c1ccc(cc1)O)N
• Canonical SMILES: NC(=S)c1ccc(cc1)O
• InChI: InChI=1S/C7H7NOS/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)
• InChIKey: VDTNKXSVUGXUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzene-1-carbothioamide
• IUPAC Traditional name: 4-hydroxybenzene-1-carbothioamide; 4-hydroxybenzenecarbothioamide
• Synonyms: 4-hydroxybenzothioamide; 4-Hydroxythiobenzamide; 4-Hydroxythiobenzamide; 4-羟基硫代苯甲酰胺

Database IDs

• CAS Number: 25984-63-8
• MDL Number: MFCD04973332
• PubChem SID: 162032251
• PubChem CID: 5706487

CALCULATED PROPERTIES

• Acid pKa: 8.832433
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4099897
• LogD (pH = 7.4): 1.3945352
• Log P: 1.4101903
• Molar Refractivity: 45.1082 cm^3
• Polarizability: 17.1377 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-185°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95+%; 98%