2,2-dichloroacetic acid; bis(propan-2-yl)amine

• ChemBase ID: 76176
• Molecular Formular: C8H17Cl2NO2
• Molecular Mass: 230.13208
• Monoisotopic Mass: 229.06363415
• SMILES: N(C(C)C)C(C)C.OC(=O)C(Cl)Cl
• Canonical SMILES: ClC(C(=O)O)Cl.CC(NC(C)C)C
• InChI: InChI=1S/C6H15N.C2H2Cl2O2/c1-5(2)7-6(3)4;3-1(4)2(5)6/h5-7H,1-4H3;1H,(H,5,6)
• InChIKey: ILKBHIBYKSHTKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloroacetic acid; bis(propan-2-yl)amine
• IUPAC Traditional name: dichloroacetic acid; diisopropylamine
• Synonyms: Diisopropylamine dichloroacetate; 660-27-5

Database IDs

• CAS Number: 660-27-5
• PubChem SID: 162104362
• PubChem CID: 12617

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8835524
• LogD (pH = 7.4): -1.6228405
• Log P: 1.3538874
• Molar Refractivity: 33.0282 cm^3
• Polarizability: 13.342089 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%