3-hydroxybenzene-1-carbothioamide

• ChemBase ID: 256130
• Molecular Formular: C7H7NOS
• Molecular Mass: 153.20158
• Monoisotopic Mass: 153.02483485
• SMILES: C(=S)(c1cc(O)ccc1)N
• Canonical SMILES: Oc1cccc(c1)C(=S)N
• InChI: InChI=1S/C7H7NOS/c8-7(10)5-2-1-3-6(9)4-5/h1-4,9H,(H2,8,10)
• InChIKey: IDIHGRWUQGTNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybenzene-1-carbothioamide
• IUPAC Traditional name: 3-hydroxybenzenecarbothioamide
• Synonyms: 3-hydroxybenzene-1-carbothioamide; 3-Hydroxythiobenzamide; 3-羟基硫代苯甲酰胺

Database IDs

• CAS Number: 104317-54-6
• MDL Number: MFCD04973331
• PubChem SID: 164312040
• PubChem CID: 2759343

CALCULATED PROPERTIES

• Acid pKa: 9.145715
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.410093
• LogD (pH = 7.4): 1.4025191
• Log P: 1.4101903
• Molar Refractivity: 45.1082 cm^3
• Polarizability: 17.138653 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.997

Safety Information

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

Product Information

• Purity: 95%; 97%