3-chloro-2,2-bis(chloromethyl)propanoic acid

• ChemBase ID: 294382
• Molecular Formular: C5H7Cl3O2
• Molecular Mass: 205.46688
• Monoisotopic Mass: 203.9511625
• SMILES: O=C(O)C(CCl)(CCl)CCl
• Canonical SMILES: ClCC(C(=O)O)(CCl)CCl
• InChI: InChI=1S/C5H7Cl3O2/c6-1-5(2-7,3-8)4(9)10/h1-3H2,(H,9,10)
• InChIKey: RDRNKIGGASXJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2-bis(chloromethyl)propanoic acid
• IUPAC Traditional name: 3-chloro-2,2-bis(chloromethyl)propanoic acid
• Synonyms: 3-Chloro-2,2-bis(chloromethyl)propanoic acid

Database IDs

• CAS Number: 17831-70-8
• MDL Number: MFCD00021685
• PubChem SID: 180679913
• PubChem CID: 259382

CALCULATED PROPERTIES

• Acid pKa: 3.5238087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17112082
• LogD (pH = 7.4): -1.5704848
• Log P: 1.7976528
• Molar Refractivity: 40.8232 cm^3
• Polarizability: 16.25876 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%