2-(2-chlorophenyl)morpholine; oxalic acid

• ChemBase ID: 76283
• Molecular Formular: C12H14ClNO5
• Molecular Mass: 287.69626
• Monoisotopic Mass: 287.05605023
• SMILES: O=C(O)C(=O)O.N1CC(c2ccccc2Cl)OCC1
• Canonical SMILES: OC(=O)C(=O)O.Clc1ccccc1C1CNCCO1
• InChI: InChI=1S/C10H12ClNO.C2H2O4/c11-9-4-2-1-3-8(9)10-7-12-5-6-13-10;3-1(4)2(5)6/h1-4,10,12H,5-7H2;(H,3,4)(H,5,6)
• InChIKey: DVKWCLUMELMKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)morpholine; oxalic acid
• IUPAC Traditional name: 2-(2-chlorophenyl)morpholine; oxalic acid
• Synonyms: 2-(2-Chlorophenyl)morpholine ethane-1,2-dioate; 2-(2-Chlorophenyl)morpholine oxalate

Database IDs

• CAS Number: 913297-04-8
• MDL Number: MFCD03840016
• PubChem SID: 162041190
• PubChem CID: 17749812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43705258
• LogD (pH = 7.4): 1.294753
• Log P: 1.976906
• Molar Refractivity: 52.8555 cm^3
• Polarizability: 21.045898 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant