4-(2-isocyanatoethyl)-1,2-dimethoxybenzene

• ChemBase ID: 152954
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: COc1ccc(cc1OC)CCN=C=O
• Canonical SMILES: O=C=NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H13NO3/c1-14-10-4-3-9(5-6-12-8-13)7-11(10)15-2/h3-4,7H,5-6H2,1-2H3
• InChIKey: VSGOCFOCTSWQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-isocyanatoethyl)-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-(2-isocyanatoethyl)-1,2-dimethoxybenzene
• Synonyms: 3,4-Dimethoxyphenethyl isocyanate; 3,4-二甲氧基苯乙基异氰酸酯

Database IDs

• CAS Number: 35167-81-8
• MDL Number: MFCD04039914
• PubChem SID: 162247096; 24874765
• PubChem CID: 5193991

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.6551722
• LogD (pH = 7.4): 1.6551722
• Log P: 1.6551722
• Molar Refractivity: 55.6322 cm^3
• Polarizability: 21.323065 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Physical Property

• Boiling Point: 295-296 °C(lit.)
• Density: 1.1370 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5360(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 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

Product Information

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

DETAILS

Sigma Aldrich - 571873

Packaging
1 g in glass bottle