2,6-dichloro-4-cyanobenzoic acid

• ChemBase ID: 243033
• Molecular Formular: C8H3Cl2NO2
• Molecular Mass: 216.02092
• Monoisotopic Mass: 214.9540837
• SMILES: c1(c(cc(C#N)cc1Cl)Cl)C(=O)O
• Canonical SMILES: N#Cc1cc(Cl)c(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C8H3Cl2NO2/c9-5-1-4(3-11)2-6(10)7(5)8(12)13/h1-2H,(H,12,13)
• InChIKey: RABGVNSIHQKYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-cyanobenzoic acid
• IUPAC Traditional name: 2,6-dichloro-4-cyanobenzoic acid
• Synonyms: 2,6-dichloro-4-cyanobenzoic acid

Database IDs

• MDL Number: MFCD17926545
• PubChem SID: 164298943
• PubChem CID: 17855060

CALCULATED PROPERTIES

• Acid pKa: 1.5338683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6990885
• LogD (pH = 7.4): -0.83245814
• Log P: 2.6950142
• Molar Refractivity: 48.6454 cm^3
• Polarizability: 18.441902 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.818

Product Information

• Purity: 95%