1-iodo-2-isocyanatobenzene

• ChemBase ID: 148487
• Molecular Formular: C7H4INO
• Molecular Mass: 245.01723
• Monoisotopic Mass: 244.93376175
• SMILES: c1ccc(c(c1)N=C=O)I
• Canonical SMILES: O=C=Nc1ccccc1I
• InChI: InChI=1S/C7H4INO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
• InChIKey: VVNMGFXOVZRKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-isocyanatobenzene
• IUPAC Traditional name: 1-iodo-2-isocyanatobenzene
• Synonyms: 2-Iodophenyl isocyanate; 2-碘苯基异氰酸酯

Database IDs

• CAS Number: 128255-31-2
• MDL Number: MFCD00673044
• PubChem SID: 24872263; 162242662
• PubChem CID: 2733385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.811746
• LogD (pH = 7.4): 2.811746
• Log P: 2.811746
• Molar Refractivity: 48.4925 cm^3
• Polarizability: 17.918398 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.891 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.633(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: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• 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
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Linear Formula: IC6H4NCO

DETAILS

Sigma Aldrich - 487325

Packaging
2 g in glass bottle