2-(2,5-dichlorophenyl)acetic acid

• ChemBase ID: 65473
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: c1(c(ccc(c1)Cl)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C8H6Cl2O2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: GWTUGCOXTFFBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dichlorophenyl)acetic acid
• IUPAC Traditional name: (2,5-dichlorophenyl)acetic acid
• Synonyms: 2,5-Dichlorophenylacetic acid; 2-(2,5-dichlorophenyl)acetic acid

Database IDs

• CAS Number: 5398-79-8
• MDL Number: MFCD02664807
• PubChem SID: 162031212
• PubChem CID: 94788

CALCULATED PROPERTIES

• Acid pKa: 3.315538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6509837
• LogD (pH = 7.4): -0.6036799
• Log P: 2.8190835
• Molar Refractivity: 46.9752 cm^3
• Polarizability: 18.364712 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Boiling Point: 322°C
• Density: 1.456
• Hydrophobicity(logP): 2.84

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%