1-chloro-3-fluoro-2-isothiocyanatobenzene

• ChemBase ID: 98503
• Molecular Formular: C7H3ClFNS
• Molecular Mass: 187.6218232
• Monoisotopic Mass: 186.965876
• SMILES: N(=C=S)c1c(cccc1F)Cl
• Canonical SMILES: S=C=Nc1c(F)cccc1Cl
• InChI: InChI=1S/C7H3ClFNS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
• InChIKey: DFQHWRCYXUNZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-2-isothiocyanatobenzene
• IUPAC Traditional name: 1-chloro-3-fluoro-2-isothiocyanatobenzene
• Synonyms: 1-Chloro-3-fluoro-2-isothiocyanatobenzene; 2-Chloro-6-fluorophenyl isothiocyanate

Database IDs

• CAS Number: 899806-25-8
• PubChem SID: 162084923
• PubChem CID: 26599140

CALCULATED PROPERTIES

• Polarizability: 17.6059 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7418177
• LogD (pH = 7.4): 3.7418177
• Log P: 3.7418177
• Molar Refractivity: 48.1421 cm^3

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold