1-isocyanato-4-methoxybenzene

• ChemBase ID: 145506
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: COc1ccc(cc1)N=C=O
• Canonical SMILES: COc1ccc(cc1)N=C=O
• InChI: InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
• InChIKey: FMDGXCSMDZMDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-methoxybenzene
• IUPAC Traditional name: 1-isocyanato-4-methoxybenzene
• Synonyms: 4-Methoxyphenyl isocyanate; p-Anisyl isocyanate; 4-甲氧基苯异氰酸酯

Database IDs

• CAS Number: 5416-93-3
• EC Number: 226-513-1
• MDL Number: MFCD00002026
• Beilstein Number: 471920
• PubChem SID: 24883700; 162239711; 24854336
• PubChem CID: 79443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7251302
• LogD (pH = 7.4): 1.7251302
• Log P: 1.7251302
• Molar Refractivity: 41.5932 cm^3
• Polarizability: 15.162998 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-110 °C/16 mmHg(lit.); 119-120°C/20mm
• Flash Point: 98°C(208°F)
• Density: 1.151; 1.151 g/mL at 25 °C(lit.)
• Refractive Index: 1.5470; n20/D 1.548; n20/D 1.548(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: CH3OC6H4NCO

DETAILS

Sigma Aldrich - 238600

Packaging
5, 25 g in glass bottle