2-fluoro-4-iodo-1-isocyanatobenzene

• ChemBase ID: 151737
• Molecular Formular: C7H3FINO
• Molecular Mass: 263.0076932
• Monoisotopic Mass: 262.92433994
• SMILES: c1cc(c(cc1I)F)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1F)I
• InChI: InChI=1S/C7H3FINO/c8-6-3-5(9)1-2-7(6)10-4-11/h1-3H
• InChIKey: VBRWSMMFMURCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-iodo-1-isocyanatobenzene
• IUPAC Traditional name: 2-fluoro-4-iodo-1-isocyanatobenzene
• Synonyms: 2-Fluoro-4-iodophenyl isocyanate; 2-氟-4-碘苯异氰酸酯

Database IDs

• CAS Number: 139072-17-6
• MDL Number: MFCD03701595
• PubChem SID: 24880465; 162245887
• PubChem CID: 4613277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.954448
• LogD (pH = 7.4): 2.954448
• Log P: 2.954448
• Molar Refractivity: 48.7089 cm^3
• Polarizability: 17.81407 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206-207 °C(lit.)
• Density: 1.949 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6150(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 95%
• Linear Formula: FC6H3INCO

DETAILS

Sigma Aldrich - 569046

Packaging
1, 5 g in glass bottle