4-benzylmorpholine-2-carbonyl chloride hydrochloride

• ChemBase ID: 80598
• Molecular Formular: C12H15Cl2NO2
• Molecular Mass: 276.159
• Monoisotopic Mass: 275.04798409
• SMILES: N1(CC(C(=O)Cl)OCC1)Cc1ccccc1.Cl
• Canonical SMILES: ClC(=O)C1OCCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H14ClNO2.ClH/c13-12(15)11-9-14(6-7-16-11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2;1H
• InChIKey: YSRHHGPYAJFXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylmorpholine-2-carbonyl chloride hydrochloride
• IUPAC Traditional name: 4-benzylmorpholine-2-carbonyl chloride hydrochloride
• Synonyms: 4-Benzylmorpholine-2-carbonyl chloride hydrochloride; 4-benzyl-2-morpholinecarbonyl chloride hydrochloride

Database IDs

• CAS Number: 135072-14-9
• MDL Number: MFCD03407323
• PubChem SID: 162067718
• PubChem CID: 2776355

CALCULATED PROPERTIES

• Acid pKa: 19.734594
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6489456
• LogD (pH = 7.4): 1.9147112
• Log P: 1.9194114
• Molar Refractivity: 63.3636 cm^3
• Polarizability: 24.806887 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH