2-(3,5-dichloro-2,6-difluoropyridin-4-yl)acetic acid

• ChemBase ID: 297222
• Molecular Formular: C7H3Cl2F2NO2
• Molecular Mass: 242.0070264
• Monoisotopic Mass: 240.95089014
• SMILES: C(c1c(c(nc(c1Cl)F)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)Cc1c(Cl)c(F)nc(c1Cl)F
• InChI: InChI=1S/C7H3Cl2F2NO2/c8-4-2(1-3(13)14)5(9)7(11)12-6(4)10/h1H2,(H,13,14)
• InChIKey: SGLXACHKHUYVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichloro-2,6-difluoropyridin-4-yl)acetic acid
• IUPAC Traditional name: (3,5-dichloro-2,6-difluoropyridin-4-yl)acetic acid
• Synonyms: 3,5-Dichloro-2,6-difluoro-4-pyridineacetic acid

Database IDs

• MDL Number: MFCD20040118
• PubChem SID: 180682753
• PubChem CID: 59184770

CALCULATED PROPERTIES

• Acid pKa: 2.3583455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.318246
• LogD (pH = 7.4): -0.8416429
• Log P: 2.6746762
• Molar Refractivity: 47.2805 cm^3
• Polarizability: 17.392216 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-157°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%