2,4-difluoro-1-isocyanatobenzene

• ChemBase ID: 95086
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: Fc1c(ccc(c1)F)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1F)F
• InChI: InChI=1S/C7H3F2NO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChIKey: HNENEALJPWJWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-1-isocyanatobenzene
• IUPAC Traditional name: 2,4-difluoro-1-isocyanatobenzene
• Synonyms: 2,4-Difluoro-1-isocyanatobenzene; 2,4-Difluorophenyl isocyanate 98%; 2,4-difluorophenyl isocyanate

Database IDs

• CAS Number: 59025-55-7
• MDL Number: MFCD00001997
• PubChem SID: 162081736
• PubChem CID: 593258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1682053
• LogD (pH = 7.4): 2.1682053
• Log P: 2.1682053
• Molar Refractivity: 35.5628 cm^3
• Polarizability: 12.202599 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42°C/6mm
• Flash Point: 55°C
• Density: 1.3
• Refractive Index: 1.492

Safety Information

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

Product Information

• Purity: 97%; 98%