2-(2-chloro-4-cyanophenoxy)acetic acid

• ChemBase ID: 264547
• Molecular Formular: C9H6ClNO3
• Molecular Mass: 211.60184
• Monoisotopic Mass: 211.00362074
• SMILES: N#Cc1cc(c(OCC(=O)O)cc1)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)OCC(=O)O
• InChI: InChI=1S/C9H6ClNO3/c10-7-3-6(4-11)1-2-8(7)14-5-9(12)13/h1-3H,5H2,(H,12,13)
• InChIKey: JJLWMGQTXIYABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-cyanophenoxy)acetic acid
• IUPAC Traditional name: 2-chloro-4-cyanophenoxyacetic acid
• Synonyms: 2-(2-chloro-4-cyanophenoxy)acetic acid

Database IDs

• MDL Number: MFCD09047760
• PubChem SID: 164320457
• PubChem CID: 16775328

CALCULATED PROPERTIES

• Acid pKa: 2.2465224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3154219
• LogD (pH = 7.4): -1.7655704
• Log P: 1.7536987
• Molar Refractivity: 49.1322 cm^3
• Polarizability: 19.040586 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.64

Product Information

• Purity: 95%