(2,4-difluorophenyl)thiourea

• ChemBase ID: 95092
• Molecular Formular: C7H6F2N2S
• Molecular Mass: 188.1977464
• Monoisotopic Mass: 188.02197564
• SMILES: N(c1c(cc(cc1)F)F)C(=S)N
• Canonical SMILES: NC(=S)Nc1ccc(cc1F)F
• InChI: InChI=1S/C7H6F2N2S/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3H,(H3,10,11,12)
• InChIKey: DZZSKQFBAGZNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-difluorophenyl)thiourea
• IUPAC Traditional name: 2,4-difluorophenylthiourea
• Synonyms: 1-(2,4-Difluorophenyl)-2-thiourea 97%; N-(2,4-Difluorophenyl)thiourea; N-(2,4-difluorophenyl)thiourea; (2,4-Difluorophenyl)thiourea; (2,4-difluorophenyl)thiourea; 2,4-二氟苯(基)硫脲; (2,4-二氟苯基)硫脲

Database IDs

• CAS Number: 175277-76-6
• MDL Number: MFCD00041150
• PubChem SID: 24884070; 162081742
• PubChem CID: 2734207

CALCULATED PROPERTIES

• Acid pKa: 9.217295
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.052605
• LogD (pH = 7.4): 2.0464492
• Log P: 2.052684
• Molar Refractivity: 48.0214 cm^3
• Polarizability: 17.258629 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-167°C; 165-168°C; 168-172 °C(lit.)
• Hydrophobicity(logP): 0.989

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38; 25
• Safety Statements: 26-36; 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280F-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: F2C6H3NHCSNH2

DETAILS

Sigma Aldrich - 654841

Packaging
1 g in glass bottle