2-chloro-3-fluoropyridine-4-carboxylic acid

• ChemBase ID: 12037
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: C(=O)(c1ccnc(c1F)Cl)O
• Canonical SMILES: OC(=O)c1ccnc(c1F)Cl
• InChI: InChI=1S/C6H3ClFNO2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2H,(H,10,11)
• InChIKey: NWNWBLRKHOVSEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-3-fluoropyridine-4-carboxylic acid
• Synonyms: 2-Chloro-3-fluoroisonicotinic acid; 2-Chloro-3-fluoropyridine-4-carboxylic acid; 2-Chloro-3-fluoroisonicotinic acid; 2-Chloro-3-fluoropyridine-4-carboxylic acid; 2-chloro-3-fluoropyridine-4-carboxylic acid; 2-氯-3-氟异烟酸; 2-氯-3-氟吡啶-4-羧酸

Database IDs

• CAS Number: 628691-93-0
• EC Number: 000-000-0
• MDL Number: MFCD04038325
• PubChem SID: 160975344; 24884483
• PubChem CID: 2782812

CALCULATED PROPERTIES

• Acid pKa: 4.372629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22318709
• LogD (pH = 7.4): -1.5288702
• Log P: 1.3800801
• Molar Refractivity: 37.2398 cm^3
• Polarizability: 13.681568 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C; 199 °C (dec.); 199(dec.)°C; 205-207°C; ca 200°C dec.
• Hydrophobicity(logP): 1.305

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H3ClFNO2

DETAILS

Sigma Aldrich - 660582

Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle