4-(1-chloropropan-2-yl)morpholine hydrochloride

• ChemBase ID: 34597
• Molecular Formular: C7H15Cl2NO
• Molecular Mass: 200.1061
• Monoisotopic Mass: 199.05306947
• SMILES: C1COCCN1C(CCl)C.Cl
• Canonical SMILES: ClCC(N1CCOCC1)C.Cl
• InChI: InChI=1S/C7H14ClNO.ClH/c1-7(6-8)9-2-4-10-5-3-9;/h7H,2-6H2,1H3;1H
• InChIKey: GYCYLJUJODVGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-chloropropan-2-yl)morpholine hydrochloride
• IUPAC Traditional name: 4-(1-chloropropan-2-yl)morpholine hydrochloride
• Synonyms: 4-(2-Chloro-1-methylethyl)morpholine hydrochloride

Database IDs

• MDL Number: MFCD12027116
• PubChem SID: 160997904
• PubChem CID: 46736963

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.03424297
• LogD (pH = 7.4): 1.0038537
• Log P: 1.0527339
• Molar Refractivity: 42.8247 cm^3
• Polarizability: 16.948645 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false