1-fluoro-2-(isocyanatomethyl)benzene

• ChemBase ID: 97632
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: Fc1c(cccc1)CN=C=O
• Canonical SMILES: O=C=NCc1ccccc1F
• InChI: InChI=1S/C8H6FNO/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4H,5H2
• InChIKey: UKESSRSRKDVNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-(isocyanatomethyl)benzene
• IUPAC Traditional name: 1-fluoro-2-(isocyanatomethyl)benzene
• Synonyms: 1-Fluoro-2-(isocyanatomethyl)benzene; 2-Fluorobenzyl isocyanate

Database IDs

• CAS Number: 132740-44-4
• MDL Number: MFCD02093691
• PubChem SID: 162084226
• PubChem CID: 643498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8245555
• LogD (pH = 7.4): 1.8245555
• Log P: 1.8245555
• Molar Refractivity: 38.1672 cm^3
• Polarizability: 14.205779 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 202°C
• Flash Point: 90.56°C
• Density: 1.18

Safety Information

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