3-chloropyridine-4-carboxylic acid

• ChemBase ID: 12396
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1cncc(c1C(=O)O)Cl
• Canonical SMILES: OC(=O)c1ccncc1Cl
• InChI: InChI=1S/C6H4ClNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
• InChIKey: MYAZXWFEMDJTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridine-4-carboxylic acid
• IUPAC Traditional name: 3-chloropyridine-4-carboxylic acid
• Synonyms: 3-Chloropyridine-4-carboxylic acid; 3-Chloropyridine-4-carboxylic acid; 3-Chloroisonicotinic acid; 3-Chloro-4-pyridinecarboxylic acid; 3-Chloroisonicotinic acid; 3-Chloropyridine-4-carboxylic acid; 3-氯-4-吡啶羧酸; 3-氯异烟酸; 3-氯吡啶-4-羧酸

Database IDs

• CAS Number: 88912-27-0
• MDL Number: MFCD03094685
• PubChem SID: 24882550; 160975703
• PubChem CID: 2735816

CALCULATED PROPERTIES

• Acid pKa: 3.4893003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9896127
• LogD (pH = 7.4): -2.3628156
• Log P: 1.017201
• Molar Refractivity: 35.9621 cm^3
• Polarizability: 13.77838 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-231 °C (dec.)(lit.); 227-231°C(dec); 227-231(dec.)°C
• Hydrophobicity(logP): 0.913

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4ClNO2

DETAILS

Sigma Aldrich - 633410

Packaging
1, 5 g in glass bottle