2-(3,5-dichlorophenyl)acetic acid

• ChemBase ID: 68447
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: C(=O)(Cc1cc(cc(c1)Cl)Cl)O
• Canonical SMILES: OC(=O)Cc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H6Cl2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
• InChIKey: RERINLRFXYGZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)acetic acid
• IUPAC Traditional name: (3,5-dichlorophenyl)acetic acid
• Synonyms: 2-(3,5-Dichlorophenyl)acetic acid

Database IDs

• CAS Number: 51719-65-4
• MDL Number: MFCD01764671
• PubChem SID: 162034178
• PubChem CID: 6452487

CALCULATED PROPERTIES

• Acid pKa: 3.3164709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6518704
• LogD (pH = 7.4): -0.60347646
• Log P: 2.8190835
• Molar Refractivity: 46.9752 cm^3
• Polarizability: 18.366903 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%