1-fluoro-4-(isocyanatomethyl)benzene

• ChemBase ID: 35912
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: C(=NCc1ccc(F)cc1)=O
• Canonical SMILES: O=C=NCc1ccc(cc1)F
• InChI: InChI=1S/C8H6FNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
• InChIKey: HHSIWJYERNCLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(isocyanatomethyl)benzene
• IUPAC Traditional name: 1-fluoro-4-(isocyanatomethyl)benzene
• Synonyms: 1-Fluoro-4-(isocyanatomethyl)benzene; 1-Fluoro-4-(isocyanatomethyl)benzene; 4-Fluorobenzyl isocyanate

Database IDs

• CAS Number: 132740-43-3
• MDL Number: MFCD00673062
• PubChem SID: 160999219
• PubChem CID: 2733376

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: 14.205952 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 211°C
• Flash Point: 93°C
• Density: 1.186
• Refractive Index: 1.5050
• Partition Coefficient: 1.46
• Hydrophobicity(logP): 1.042

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%