1-fluoro-3-(isothiocyanatomethyl)benzene

• ChemBase ID: 7990
• Molecular Formular: C8H6FNS
• Molecular Mass: 167.2033432
• Monoisotopic Mass: 167.02049842
• SMILES: c1ccc(cc1CN=C=S)F
• Canonical SMILES: S=C=NCc1cccc(c1)F
• InChI: InChI=1S/C8H6FNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
• InChIKey: CCKNPKNHNFDGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-(isothiocyanatomethyl)benzene
• IUPAC Traditional name: 1-fluoro-3-(isothiocyanatomethyl)benzene
• Synonyms: 3-(Isothiocyanatomethyl)fluorobenzene; 3-Fluorobenzyl isothiocyanate 97%; 3-Fluorobenzyl isothiocyanate

Database IDs

• CAS Number: 63351-94-0
• MDL Number: MFCD00060406
• PubChem SID: 160971297
• PubChem CID: 2737275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.936825
• LogD (pH = 7.4): 2.936825
• Log P: 2.936825
• Molar Refractivity: 46.1581 cm^3
• Polarizability: 17.530941 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138°C/16mm
• Density: 1.22; 1.220

Safety Information

• Storage Warning: KEEP COLD, LACHRYMATOR, TOXIC; Toxic/Harmful/Lachrymatory/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%