1-[(1S)-1-isocyanatoethyl]-3-methoxybenzene

• ChemBase ID: 302694
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C[C@@H](c1cccc(c1)OC)N=C=O
• Canonical SMILES: O=C=N[C@H](c1cccc(c1)OC)C
• InChI: InChI=1S/C10H11NO2/c1-8(11-7-12)9-4-3-5-10(6-9)13-2/h3-6,8H,1-2H3/t8-/m0/s1
• InChIKey: YNWCQMWZIOMQOP-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S)-1-isocyanatoethyl]-3-methoxybenzene
• IUPAC Traditional name: 1-[(1S)-1-isocyanatoethyl]-3-methoxybenzene
• Synonyms: (S)-(-)-1-(3-Methoxyphenyl)ethyl isocyanate; (S)-(-)-1-(3-甲氧基苯基)乙基 异氰酸酯

Database IDs

• CAS Number: 745784-08-1
• MDL Number: MFCD05664128

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: 18.859062 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
• Optical Rotation: -18 (c=3 in chloroform)

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: 97%