2-(chloromethyl)-4-(propan-2-yl)morpholine

• ChemBase ID: 276321
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: N1(CC(OCC1)CCl)C(C)C
• Canonical SMILES: ClCC1OCCN(C1)C(C)C
• InChI: InChI=1S/C8H16ClNO/c1-7(2)10-3-4-11-8(5-9)6-10/h7-8H,3-6H2,1-2H3
• InChIKey: PBMGKUKINJVKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-(propan-2-yl)morpholine
• IUPAC Traditional name: 2-(chloromethyl)-4-isopropylmorpholine
• Synonyms: 2-(chloromethyl)-4-(propan-2-yl)morpholine

Database IDs

• MDL Number: MFCD19382137
• PubChem SID: 164332231
• PubChem CID: 12832480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.29250628
• LogD (pH = 7.4): 1.2318287
• Log P: 1.4693089
• Molar Refractivity: 47.2435 cm^3
• Polarizability: 18.783297 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.737

Product Information

• Purity: 95%