4-isocyanato-1,2-dimethoxybenzene

• ChemBase ID: 117900
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=Nc1cc(c(cc1)OC)OC)=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C9H9NO3/c1-12-8-4-3-7(10-6-11)5-9(8)13-2/h3-5H,1-2H3
• InChIKey: NYTBFFZQIRSGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-isocyanato-1,2-dimethoxybenzene
• Synonyms: 3,4-Dimethoxyphenyl isocyanate; 4-isocyanato-1,2-dimethoxybenzene; 异氰酸 3,4-二甲氧基苯酯

Database IDs

• CAS Number: 37527-66-5
• MDL Number: MFCD01863688
• PubChem SID: 162090038; 24873590
• PubChem CID: 3517810

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5674589
• LogD (pH = 7.4): 1.5674589
• Log P: 1.5674589
• Molar Refractivity: 48.0564 cm^3
• Polarizability: 17.707758 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 261 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.204 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.558(lit.)
• Partition Coefficient: 1.08
• Hydrophobicity(logP): -0.427

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: (CH3O)2C6H3NCO

DETAILS

Sigma Aldrich - 511919

Packaging
5 g in glass bottle