(3-hydroxyphenyl)thiourea

• ChemBase ID: 52129
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: N(C(=S)N)c1cc(ccc1)O
• Canonical SMILES: NC(=S)Nc1cccc(c1)O
• InChI: InChI=1S/C7H8N2OS/c8-7(11)9-5-2-1-3-6(10)4-5/h1-4,10H,(H3,8,9,11)
• InChIKey: BHJYKFUCQNISJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-hydroxyphenyl)thiourea
• IUPAC Traditional name: 3-hydroxyphenylthiourea
• Synonyms: 1-(3-Hydroxyphenyl)-2-thiourea; N-(3-Hydroxyphenyl)thiourea; 3-(羟基苯基)硫脲

Database IDs

• CAS Number: 3394-05-6
• EC Number: 000-000-0
• MDL Number: MFCD00022167
• Beilstein Number: 2090372
• PubChem SID: 162056892
• PubChem CID: 2759330

CALCULATED PROPERTIES

• Acid pKa: 9.043069
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.4635935
• LogD (pH = 7.4): 1.4541409
• Log P: 1.463715
• Molar Refractivity: 49.5695 cm^3
• Polarizability: 18.475212 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-180°C; 178-180°C

Safety Information

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

Product Information

• Purity: 97%