1-[(1R)-1-isocyanatoethyl]-4-methoxybenzene

• ChemBase ID: 302676
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C[C@H](c1ccc(cc1)OC)N=C=O
• Canonical SMILES: COc1ccc(cc1)[C@H](N=C=O)C
• InChI: InChI=1S/C10H11NO2/c1-8(11-7-12)9-3-5-10(13-2)6-4-9/h3-6,8H,1-2H3/t8-/m1/s1
• InChIKey: WTNKKJUXEYSETC-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R)-1-isocyanatoethyl]-4-methoxybenzene
• IUPAC Traditional name: 1-[(1R)-1-isocyanatoethyl]-4-methoxybenzene
• Synonyms: (R)-(+)-1-(4-Methoxyphenyl)ethyl isocyanate; (R)-(+)-1-(4-甲氧基苯基)异氰酸乙酯

Database IDs

• CAS Number: 745783-83-9
• MDL Number: MFCD05664084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9407574
• LogD (pH = 7.4): 1.9407574
• Log P: 1.9407574
• Molar Refractivity: 48.8328 cm^3
• Polarizability: 18.859022 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5210

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2206
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P285-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%