1-fluoro-3-isothiocyanatobenzene

• ChemBase ID: 8321
• Molecular Formular: C7H4FNS
• Molecular Mass: 153.1767632
• Monoisotopic Mass: 153.00484835
• SMILES: C(=Nc1cccc(c1)F)=S
• Canonical SMILES: S=C=Nc1cccc(c1)F
• InChI: InChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• InChIKey: HDBACITVPQEAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-isothiocyanatobenzene
• IUPAC Traditional name: 1-fluoro-3-isothiocyanatobenzene
• Synonyms: 1-fluoro-3-isothiocyanatobenzene; 3-Fluorophenyl isothiocyanate

Database IDs

• CAS Number: 404-72-8
• MDL Number: MFCD00004804
• PubChem SID: 160971628
• PubChem CID: 9834

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.137772
• LogD (pH = 7.4): 3.137773
• Log P: 3.137773
• Molar Refractivity: 43.3373 cm^3
• Polarizability: 15.672962 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130°C/30mm
• Density: 1.27
• Refractive Index: 1.6200

Safety Information

• Storage Warning: LACHRYMATOR, TOXIC, CORROSIVE
• RTECS: NX8750000
• TSCA Listed: true

Product Information

• Purity: 99%