1-iodo-3-isocyanatobenzene

• ChemBase ID: 147009
• Molecular Formular: C7H4INO
• Molecular Mass: 245.01723
• Monoisotopic Mass: 244.93376175
• SMILES: c1cc(cc(c1)I)N=C=O
• Canonical SMILES: O=C=Nc1cccc(c1)I
• InChI: InChI=1S/C7H4INO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• InChIKey: LZSQANBVKPXBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3-isocyanatobenzene
• IUPAC Traditional name: 1-iodo-3-isocyanatobenzene
• Synonyms: 3-Iodophenyl isocyanate; 3-碘苯基异氰酸酯; 3-碘苯异氰酸酯

Database IDs

• CAS Number: 23138-56-9
• MDL Number: MFCD00037088
• PubChem SID: 162241201; 24871541
• PubChem CID: 4499000

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: 17.909597 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55 °C/0.2 mmHg(lit.); 55°C/0.2mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.86 g/mL at 25 °C(lit.); 1.860
• Refractive Index: 1.6300; n20/D 1.632(lit.)

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 23-26-36; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; 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

Product Information

• Purity: 97%
• Linear Formula: IC6H4NCO

DETAILS

Sigma Aldrich - 478679

Packaging
2 g in glass bottle