methyl 2-(isocyanatomethoxy)acetate

• ChemBase ID: 246572
• Molecular Formular: C5H7NO4
• Molecular Mass: 145.11338
• Monoisotopic Mass: 145.03750771
• SMILES: C(=NCOCC(=O)OC)=O
• Canonical SMILES: O=C=NCOCC(=O)OC
• InChI: InChI=1S/C5H7NO4/c1-9-5(8)2-10-4-6-3-7/h2,4H2,1H3
• InChIKey: OBEMWFLDRMIQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(isocyanatomethoxy)acetate
• IUPAC Traditional name: methyl 2-(isocyanatomethoxy)acetate
• Synonyms: methyl 2-(isocyanatomethoxy)acetate

Database IDs

• PubChem SID: 164302482
• PubChem CID: 71758025

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35561672
• LogD (pH = 7.4): -0.35561672
• Log P: -0.35561672
• Molar Refractivity: 30.0449 cm^3
• Polarizability: 12.120033 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.86

Product Information

• Purity: 95%