1,2-difluoro-3-isothiocyanatobenzene

• ChemBase ID: 179984
• Molecular Formular: C7H3F2NS
• Molecular Mass: 171.1672264
• Monoisotopic Mass: 170.99542654
• SMILES: c1(c(c(ccc1)F)F)N=C=S
• Canonical SMILES: Fc1c(cccc1F)N=C=S
• InChI: InChI=1S/C7H3F2NS/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H
• InChIKey: LXZMTMXKVJBKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-3-isothiocyanatobenzene
• IUPAC Traditional name: 1,2-difluoro-3-isothiocyanatobenzene
• Synonyms: 2,3-Difluorophenyl isothiocyanate; 1,2-difluoro-3-isothiocyanatobenzene

Database IDs

• CAS Number: 363179-57-1
• MDL Number: MFCD03093816
• PubChem SID: 164235894
• PubChem CID: 2758330

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.280475
• LogD (pH = 7.4): 3.280475
• Log P: 3.280475
• Molar Refractivity: 43.5537 cm^3
• Polarizability: 15.4026 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.71

Product Information

• Purity: 95%