(5-fluoro-2-methylphenyl)thiourea

• ChemBase ID: 7229
• Molecular Formular: C8H9FN2S
• Molecular Mass: 184.2338632
• Monoisotopic Mass: 184.04704752
• SMILES: N(C(=S)N)c1cc(ccc1C)F
• Canonical SMILES: Cc1ccc(cc1NC(=S)N)F
• InChI: InChI=1S/C8H9FN2S/c1-5-2-3-6(9)4-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
• InChIKey: NZTMKTPFNGHTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-2-methylphenyl)thiourea
• IUPAC Traditional name: 5-fluoro-2-methylphenylthiourea
• Synonyms: 5-Fluoro-o-tolylurea; N-(5-Fluoro-2-methylphenyl)thiourea; 5-Fluoro-2-methylphenyl thiourea; N-(5-氟-2-甲苯基)硫脲

Database IDs

• CAS Number: 16822-86-9
• MDL Number: MFCD00052380
• PubChem SID: 160970536
• PubChem CID: 2732698

CALCULATED PROPERTIES

• Acid pKa: 9.34272
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.4233444
• LogD (pH = 7.4): 2.4187233
• Log P: 2.4234035
• Molar Refractivity: 52.8462 cm^3
• Polarizability: 19.288216 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-120°C; 125-127°C

Safety Information

• 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; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310

Product Information

• Purity: 97%