1-iodo-4-isocyanatobenzene

• ChemBase ID: 147261
• Molecular Formular: C7H4INO
• Molecular Mass: 245.01723
• Monoisotopic Mass: 244.93376175
• SMILES: c1cc(ccc1N=C=O)I
• Canonical SMILES: O=C=Nc1ccc(cc1)I
• InChI: InChI=1S/C7H4INO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChIKey: KVMKUTIUJGYHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-isocyanatobenzene
• IUPAC Traditional name: 1-iodo-4-isocyanatobenzene
• Synonyms: 4-Iodophenyl isocyanate; 4-碘苯基异氰酸酯; 4-碘苯异氰酸酯

Database IDs

• CAS Number: 15845-62-2
• MDL Number: MFCD00013875
• Beilstein Number: 2716151
• PubChem SID: 24871565; 162241451
• PubChem CID: 3399787

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: 17.90919 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47°C; 44-48 °C(lit.)
• Boiling Point: 84°C/5mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 22-26-36; 22-26-36/37-45
• 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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: IC6H4NCO

DETAILS

Sigma Aldrich - 478687

Packaging
1, 5 g in glass bottle