(2,6-difluorophenyl)thiourea

• ChemBase ID: 93809
• Molecular Formular: C7H6F2N2S
• Molecular Mass: 188.1977464
• Monoisotopic Mass: 188.02197564
• SMILES: N(c1c(cccc1F)F)C(=S)N
• Canonical SMILES: NC(=S)Nc1c(F)cccc1F
• InChI: InChI=1S/C7H6F2N2S/c8-4-2-1-3-5(9)6(4)11-7(10)12/h1-3H,(H3,10,11,12)
• InChIKey: AWPKXPUZILRUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluorophenyl)thiourea
• IUPAC Traditional name: 2,6-difluorophenylthiourea
• Synonyms: 1-(2,6-Difluorophenyl)-2-thiourea; (2,6-Difluorophenyl)thiourea; (2,6-二氟苯基)硫脲

Database IDs

• CAS Number: 59772-31-5
• MDL Number: MFCD05022144
• PubChem SID: 24884072; 162080474
• PubChem CID: 2783291

CALCULATED PROPERTIES

• Acid pKa: 9.053165
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.0525687
• LogD (pH = 7.4): 2.0436187
• Log P: 2.052684
• Molar Refractivity: 48.0214 cm^3
• Polarizability: 17.259537 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153.5°C; 155-159 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: F2C6H3NHCSNH2

DETAILS

Sigma Aldrich - 654876

Packaging
1, 5 g in glass bottle