(3-methylphenyl)urea

• ChemBase ID: 111407
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: Cc1cc(NC(=O)N)ccc1
• Canonical SMILES: NC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C8H10N2O/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• InChIKey: UVQVMNIYFXZXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylphenyl)urea
• IUPAC Traditional name: M-tolylurea
• Synonyms: m-TOLYLUREA; 3-Methylphenylurea; m-Tolylurea; 间甲苯脲

Database IDs

• CAS Number: 63-99-0
• EC Number: 200-571-8
• MDL Number: MFCD00025425
• Beilstein Number: 2639488
• PubChem SID: 162096611
• PubChem CID: 6142

CALCULATED PROPERTIES

• Acid pKa: 13.7742815
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3908321
• LogD (pH = 7.4): 1.3908318
• Log P: 1.3908321
• Molar Refractivity: 44.6389 cm^3
• Polarizability: 16.263948 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-142°C

Safety Information

• RTECS: YU4025000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05219047

MP Biomedicals Rare Chemical collection