4-[(3-isocyanatophenyl)methyl]morpholine hydrochloride

• ChemBase ID: 101228
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: C(=Nc1cc(CN2CCOCC2)ccc1)=O.Cl
• Canonical SMILES: O=C=Nc1cccc(c1)CN1CCOCC1.Cl
• InChI: InChI=1S/C12H14N2O2.ClH/c15-10-13-12-3-1-2-11(8-12)9-14-4-6-16-7-5-14;/h1-3,8H,4-7,9H2;1H
• InChIKey: FREXHBHFESUJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-isocyanatophenyl)methyl]morpholine hydrochloride
• IUPAC Traditional name: 4-[(3-isocyanatophenyl)methyl]morpholine hydrochloride
• Synonyms: 4-(3-isocyanatobenzyl)morpholine hydrochloride

Database IDs

• CAS Number: 166740-66-5
• MDL Number: MFCD08060510
• PubChem SID: 162087945
• PubChem CID: 71299652

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3065257
• LogD (pH = 7.4): 1.6003089
• Log P: 1.6056978
• Molar Refractivity: 62.7472 cm^3
• Polarizability: 23.330383 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%