2,6-dichloro-5-fluoropyridine-3-carboxylic acid

• ChemBase ID: 13752
• Molecular Formular: C6H2Cl2FNO2
• Molecular Mass: 209.9899832
• Monoisotopic Mass: 208.94466189
• SMILES: C(=O)(c1cc(c(nc1Cl)Cl)F)O
• Canonical SMILES: OC(=O)c1cc(F)c(nc1Cl)Cl
• InChI: InChI=1S/C6H2Cl2FNO2/c7-4-2(6(11)12)1-3(9)5(8)10-4/h1H,(H,11,12)
• InChIKey: LTDGKGCHRNNCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-5-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 2,6-dichloro-5-fluoropyridine-3-carboxylic acid
• Synonyms: 2,6-Dichloro-5-fluoro-3-pyridinecarboxylic acid; 2,6-Dichloro-5-fluoropyridine-3-carboxylic acid; 2,6-dichloro-5-fluoropyridine-3-carboxylic acid; 2,6-Dichloro-5-fluoro-pyridine-3-carboxylic acid; 2,6-Dichloro-5-fluoronicotinic acid; 2,6-Dichloro-5-fluoronicotinic acid; 2,6-Dichloro-5-fluoropyridine-3-carboxylic acid; 2,6-Dichloro-5-fluoronicotinic acid 97%; 2,6-二氯-5-氟-3-吡啶甲酸; 2,6-二氯-5-氟烟酸; 2,6-二氯-5-氟尼克酸

Database IDs

• CAS Number: 82671-06-5
• EC Number: 000-000-0
• MDL Number: MFCD00799517
• Beilstein Number: 4311035
• PubChem SID: 160977059; 24870795
• PubChem CID: 2733659

CALCULATED PROPERTIES

• Polarizability: 15.757928 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.5886023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29795113
• LogD (pH = 7.4): -1.142681
• Log P: 2.2043018
• Molar Refractivity: 43.1059 cm^3

PROPERTIES

Physical Property

• Melting Point: 152-155 °C(lit.); 152-155°C; 152-155°C; 154 - 155°C
• Hydrophobicity(logP): 1.831

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H2Cl2FNO2

DETAILS

Sigma Aldrich - 472298

Packaging
1, 5, 25 g in glass bottle