1-(2-isocyanatoethyl)-3,5-dimethoxybenzene

• ChemBase ID: 151928
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: COc1cc(cc(c1)OC)CCN=C=O
• Canonical SMILES: COc1cc(CCN=C=O)cc(c1)OC
• InChI: InChI=1S/C11H13NO3/c1-14-10-5-9(3-4-12-8-13)6-11(7-10)15-2/h5-7H,3-4H2,1-2H3
• InChIKey: UMPWFSIFZCTJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-isocyanatoethyl)-3,5-dimethoxybenzene
• IUPAC Traditional name: 1-(2-isocyanatoethyl)-3,5-dimethoxybenzene
• Synonyms: 3,5-Dimethoxyphenethyl isocyanate; 3,5-二甲氧基苯乙基异氰酸酯

Database IDs

• CAS Number: 480439-01-8
• MDL Number: MFCD03701577
• PubChem SID: 24880400; 162246074
• PubChem CID: 4599202

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6551722
• LogD (pH = 7.4): 1.6551722
• Log P: 1.6551722
• Molar Refractivity: 55.6322 cm^3
• Polarizability: 21.32222 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 309-310 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.154 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5330(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-42
• 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

Product Information

• Purity: 97%
• Linear Formula: (CH3O)2C6H3CH2CH2NCO

DETAILS

Sigma Aldrich - 567884

Caution
Refrigerate
Packaging
1 g in glass bottle