(2-hydroxyphenyl)thiourea

• ChemBase ID: 123021
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: C(=S)(Nc1c(O)cccc1)N
• Canonical SMILES: NC(=S)Nc1ccccc1O
• InChI: InChI=1S/C7H8N2OS/c8-7(11)9-5-3-1-2-4-6(5)10/h1-4,10H,(H3,8,9,11)
• InChIKey: VYBCFZXLXJUFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyphenyl)thiourea
• IUPAC Traditional name: 2-hydroxyphenylthiourea
• Synonyms: N-(2-Hydroxyphenyl)thiourea; 1-(2-hydroxyphenyl)thiourea; N-(2-羟基苯)硫脲

Database IDs

• CAS Number: 1520-26-9
• EC Number: 000-000-0
• MDL Number: MFCD00041159
• Beilstein Number: 1102479
• PubChem SID: 162217374
• PubChem CID: 3003569

CALCULATED PROPERTIES

• Acid pKa: 8.771253
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.4634861
• LogD (pH = 7.4): 1.4458344
• Log P: 1.463715
• Molar Refractivity: 49.5695 cm^3
• Polarizability: 18.476486 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 158°C dec.

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F-P308+P313-P330-P501A

Product Information

• Purity: 97%