(3-chloro-4-fluorophenyl)thiourea

• ChemBase ID: 93478
• Molecular Formular: C7H6ClFN2S
• Molecular Mass: 204.6523432
• Monoisotopic Mass: 203.9924251
• SMILES: N(c1cc(c(cc1)F)Cl)C(=S)N
• Canonical SMILES: NC(=S)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H6ClFN2S/c8-5-3-4(11-7(10)12)1-2-6(5)9/h1-3H,(H3,10,11,12)
• InChIKey: OVJVZVPEMXLKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-fluorophenyl)thiourea
• IUPAC Traditional name: 3-chloro-4-fluorophenylthiourea
• Synonyms: 1-(3-Chloro-4-fluorophenyl)-2-thiourea; (3-Chloro-4-fluoro-phenyl)-thiourea

Database IDs

• MDL Number: MFCD01571081
• PubChem SID: 162080163
• PubChem CID: 704698

CALCULATED PROPERTIES

• Acid pKa: 9.270204
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.5139568
• LogD (pH = 7.4): 2.508502
• Log P: 2.5140269
• Molar Refractivity: 52.6098 cm^3
• Polarizability: 19.461588 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.009

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%