1-isocyanato-2-methoxybenzene

• ChemBase ID: 35546
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: C(=Nc1c(OC)cccc1)=O
• Canonical SMILES: O=C=Nc1ccccc1OC
• InChI: InChI=1S/C8H7NO2/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3
• InChIKey: SUVCZZADQDCIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-methoxybenzene
• IUPAC Traditional name: 1-isocyanato-2-methoxybenzene
• Synonyms: o-Anisyl isocyanate; 2-Methoxyphenyl isocyanate; 2-Isocyanatoanisole; 1-Isocyanato-2-methoxybenzene; 2-Methoxyphenyl isocyanate; 1-Isocyanato-2-methoxybenzene; 2-甲氧基苯基 异氰酸酯; 2-甲氧基苯基异氰酸酯

Database IDs

• CAS Number: 700-87-8
• EC Number: 211-853-5
• MDL Number: MFCD00002004
• Beilstein Number: 387700
• PubChem SID: 160998853; 24854492
• PubChem CID: 69695

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: 15.166038 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 119°C
• Boiling Point: 89-90°C/16mm; 94.8-95.5 °C/10 mmHg(lit.); 94-96°C/10mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.122; 1.122 g/mL at 25 °C(lit.)
• Refractive Index: 1.5414; n20/D 1.5414(lit.)
• Hydrophobicity(logP): -0.166

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive; Toxic/Harmful/Moisture Sensitive/Lachrymatory
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 20/21/22-36/37; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 26-27-28-36/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; 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 2

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: CH3OC6H4NCO

DETAILS

Sigma Aldrich - 241598

Packaging
5, 25 g in glass bottle