1-isocyanato-3-methoxybenzene

• ChemBase ID: 35539
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: C(=Nc1cc(OC)ccc1)=O
• Canonical SMILES: O=C=Nc1cccc(c1)OC
• InChI: InChI=1S/C8H7NO2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3
• InChIKey: NPOVTGVGOBJZPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-3-methoxybenzene
• IUPAC Traditional name: 1-isocyanato-3-methoxybenzene
• Synonyms: 3-Methoxyphenyl isocyanate; 3-Isocyanatoanisole; 3-Methoxyphenyl isocyanate; 1-Isocyanato-3-methoxybenzene; m-Anisyl isocyanate; 3-甲氧基苯基异氰酸酯

Database IDs

• CAS Number: 18908-07-1
• EC Number: 242-658-3
• MDL Number: MFCD00002019
• Beilstein Number: 775986
• PubChem SID: 24854494; 160998846
• PubChem CID: 87843

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: 15.163876 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95 °C/10 mmHg(lit.); 94-95°C/10mm; 94-95°C/10mm
• Flash Point: 204.8 °F; 96 °C; 96°C; 96°C(204°F)
• Density: 1.138; 1.138 g/mL at 25 °C(lit.)
• Refractive Index: 1.5430; n20/D 1.543(lit.); n20/D 1.544

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive; Toxic/Moisture Sensitive/Heat Sensitive/Store under inert gas
• 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: 20/21/22-36/37/38-42; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 23-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: ≥97.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: CH3OC6H4NCO

DETAILS

Sigma Aldrich - 241601

Packaging
5 g in glass bottle