1-(2-isocyanatoethyl)-4-methoxybenzene

• ChemBase ID: 117898
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=NCCc1ccc(cc1)OC)=O
• Canonical SMILES: COc1ccc(cc1)CCN=C=O
• InChI: InChI=1S/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-5H,6-7H2,1H3
• InChIKey: ALSQLYQJAFUYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-isocyanatoethyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(2-isocyanatoethyl)-4-methoxybenzene
• Synonyms: 1-(2-isocyanatoethyl)-4-methoxybenzene; 1-(2-Isocyanatoethyl)-4-methoxybenzene; 2-(4-Methoxyphenyl)ethyl isocyanate; 4-Methoxyphenethyl isocyanate; 异氰酸 4-甲氧基苯乙酯

Database IDs

• CAS Number: 52634-59-0
• MDL Number: MFCD04974077
• PubChem SID: 162089431; 24874760
• PubChem CID: 4306512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8128436
• LogD (pH = 7.4): 1.8128436
• Log P: 1.8128436
• Molar Refractivity: 49.169 cm^3
• Polarizability: 18.786606 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 279-280 °C(lit.)
• Density: 1.105 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5280(lit.)
• Partition Coefficient: 1.35

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: 95+%
• Linear Formula: H3COC6H4CH2CH2NCO

DETAILS

Sigma Aldrich - 571822

Packaging
1 g in glass bottle