(2-fluorophenyl)thiourea

• ChemBase ID: 97209
• Molecular Formular: C7H7FN2S
• Molecular Mass: 170.2072832
• Monoisotopic Mass: 170.03139745
• SMILES: N(c1c(cccc1)F)C(=S)N
• Canonical SMILES: NC(=S)Nc1ccccc1F
• InChI: InChI=1S/C7H7FN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: WYVZQQOFMQRNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluorophenyl)thiourea
• IUPAC Traditional name: 2-fluorophenylthiourea
• Synonyms: 1-(2-Fluorophenyl)-2-thiourea 97%; N-(2-Fluorophenyl)thiourea; (2-fluorophenyl)thiourea; 2-氟苯基硫脲

Database IDs

• CAS Number: 656-32-6
• MDL Number: MFCD00041148
• Beilstein Number: 2718420
• PubChem SID: 162083820
• PubChem CID: 2737500

CALCULATED PROPERTIES

• Acid pKa: 9.300774
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.9099169
• LogD (pH = 7.4): 1.9048305
• Log P: 1.9099822
• Molar Refractivity: 47.805 cm^3
• Polarizability: 17.52619 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-148°C; 143-145°C
• Hydrophobicity(logP): 0.74

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310

Product Information

• Purity: 95%; 97%