4-chloropyridine-2-carboxylic acid

• ChemBase ID: 23714
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1cnc(cc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(Cl)ccn1
• InChI: InChI=1S/C6H4ClNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)
• InChIKey: NNMYRMGMVLMQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 4-chloropyridine-2-carboxylic acid
• Synonyms: 4-Chloro-pyridine-2-carboxylic acid; 4-chloropicolinic acid; 4-Chloropyridine-2-carboxylic acid; 4-Chloropicolinic acid; 2-Carboxy-4-chloropyridine; 4-Chloro-pyridine-2-carboxylic acid; 4-Chloropyridine-2-carboxylic acid; 4-氯吡啶-2-羧酸

Database IDs

• CAS Number: 5470-22-4
• MDL Number: MFCD00191400
• PubChem SID: 160987021
• PubChem CID: 230890

CALCULATED PROPERTIES

• Acid pKa: 0.8522924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48629376
• LogD (pH = 7.4): -1.9233853
• Log P: 0.4900895
• Molar Refractivity: 35.5901 cm^3
• Polarizability: 13.755985 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C; 188-190°C; ca 180°C dec.
• Partition Coefficient: 0.941
• Hydrophobicity(logP): 1.975

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 94%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4ClNO2

DETAILS

Sigma Aldrich - ADE000290

Other Notes
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