2-chloro-1-fluoro-4-isothiocyanatobenzene

• ChemBase ID: 58043
• Molecular Formular: C7H3ClFNS
• Molecular Mass: 187.6218232
• Monoisotopic Mass: 186.965876
• SMILES: C(=Nc1cc(c(cc1)F)Cl)=S
• Canonical SMILES: S=C=Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H3ClFNS/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
• InChIKey: BUVRIIKIGKFOKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-fluoro-4-isothiocyanatobenzene
• IUPAC Traditional name: 2-chloro-1-fluoro-4-isothiocyanatobenzene
• Synonyms: 2-Chloro-1-fluoro-4-isothiocyanatobenzene

Database IDs

• CAS Number: 137724-66-4
• MDL Number: MFCD00060700
• PubChem SID: 162062806
• PubChem CID: 518820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7418163
• LogD (pH = 7.4): 3.7418177
• Log P: 3.7418177
• Molar Refractivity: 48.1421 cm^3
• Polarizability: 17.607662 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.388

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%