3-benzylmorpholine hydrochloride

• ChemBase ID: 76394
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: N1C(Cc2ccccc2)COCC1.Cl
• Canonical SMILES: O1CCNC(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-2-4-10(5-3-1)8-11-9-13-7-6-12-11;/h1-5,11-12H,6-9H2;1H
• InChIKey: YPBSZAVJNVJGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzylmorpholine hydrochloride
• IUPAC Traditional name: 3-benzylmorpholine hydrochloride
• Synonyms: alpha-(Morpholin-3-yl)toluene hydrochloride; 3-Benzylmorpholine hydrochloride

Database IDs

• MDL Number: MFCD04117744
• PubChem SID: 162041299
• PubChem CID: 17749819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0074255
• LogD (pH = 7.4): 0.7092888
• Log P: 1.6615225
• Molar Refractivity: 52.8057 cm^3
• Polarizability: 20.961266 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.679

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%