1,3-bis(difluoromethyl)-2,3-dihydro-1H-1,3-benzodiazole-2-thione

• ChemBase ID: 94694
• Molecular Formular: C9H6F4N2S
• Molecular Mass: 250.2159528
• Monoisotopic Mass: 250.01878208
• SMILES: n1(c2c(cccc2)n(c1=S)C(F)F)C(F)F
• Canonical SMILES: FC(n1c(=S)n(c2c1cccc2)C(F)F)F
• InChI: InChI=1S/C9H6F4N2S/c10-7(11)14-5-3-1-2-4-6(5)15(8(12)13)9(14)16/h1-4,7-8H
• InChIKey: QTVRSDJOFRROLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(difluoromethyl)-2,3-dihydro-1H-1,3-benzodiazole-2-thione
• IUPAC Traditional name: 1,3-bis(difluoromethyl)-1,3-benzodiazole-2-thione
• Synonyms: 1,3-Bis(difluoromethyl)benzimadazole-2-thione 98%; 1,3-bis(difluoromethyl)-2,3-dihydro-1H-1,3-benzodiazole-2-thione

Database IDs

• MDL Number: MFCD02709907
• PubChem SID: 162081348
• PubChem CID: 805250

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9787943
• LogD (pH = 7.4): 3.9787943
• Log P: 3.9787943
• Molar Refractivity: 54.2353 cm^3
• Polarizability: 19.9569 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C
• Hydrophobicity(logP): 3.336

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%