(2-methylphenyl)thiourea

• ChemBase ID: 52156
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: N(C(=S)N)c1c(cccc1)C
• Canonical SMILES: NC(=S)Nc1ccccc1C
• InChI: InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• InChIKey: ACLZYRNSDLQOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylphenyl)thiourea
• IUPAC Traditional name: thiourea, (2-methylphenyl)-
• Synonyms: 1-(2-Methylphenyl)-2-thiourea; N-(2-Methylphenyl)thiourea; N-(o-Tolyl)thiourea; (2-methylphenyl)thiourea; (2-Methylphenyl)thiourea; N-(o-Tolyl)thiourea; N-(2-Methylphenyl)thiourea; 1-o-Tolyl-2-thiourea; 2-Tolylthiourea; O-Tolylthiourea; 1-(2-Methylphenyl)thiourea; 邻甲苯基硫脲

Database IDs

• CAS Number: 614-78-8
• EC Number: 210-395-3
• MDL Number: MFCD00041162
• Beilstein Number: 2086802
• PubChem SID: 162056919
• PubChem CID: 2787703
• Chemspider ID: 2067367
• Wikipedia Title: O-Tolylthiourea

CALCULATED PROPERTIES

• Acid pKa: 9.585811
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.2806678
• LogD (pH = 7.4): 2.2780209
• Log P: 2.2807016
• Molar Refractivity: 52.6298 cm^3
• Polarizability: 19.664005 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158°C; 155-158°C; 158-161°C; 159 - 161°C
• Hydrophobicity(logP): 0.684

Safety Information

• Storage Warning: IRRITANT; Toxic
• RTECS: YU2975000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P301+P310-P330-P501A

Product Information

• Purity: 95%; 98+%