2-chloro-6-methylpyridine-4-carboxylic acid

• ChemBase ID: 38370
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(cc(cc(n1)Cl)C(=O)O)C
• Canonical SMILES: Cc1nc(Cl)cc(c1)C(=O)O
• InChI: InChI=1S/C7H6ClNO2/c1-4-2-5(7(10)11)3-6(8)9-4/h2-3H,1H3,(H,10,11)
• InChIKey: ZGZMEKHQIZSZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylpyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-methylpyridine-4-carboxylic acid
• Synonyms: 2-Chloro-6-methylpyridine-4-carboxylic acid; 2-Chloro-6-methylisonicotinic acid; 2-Chloro-6-methylpyridine-4-carboxylic acid; 2-Chloro-6-methylisonicotinic acid; 2-Chloro-6-methylpyridine-4-carboxylic acid; 2-氯-6-甲基吡啶-4-甲酸; 2-氯-6-甲基异烟酸; 2-氯-6-甲基吡啶-4-羧酸

Database IDs

• CAS Number: 25462-85-5
• EC Number: 000-000-0
• MDL Number: MFCD00052830
• Beilstein Number: 122809
• PubChem SID: 161001677; 24883659
• PubChem CID: 141209

CALCULATED PROPERTIES

• Acid pKa: 3.5808852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54516566
• LogD (pH = 7.4): -1.9809088
• Log P: 1.3687483
• Molar Refractivity: 41.6149 cm^3
• Polarizability: 15.550873 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-208°C; 208-212 °C (dec.)(lit.); ca 200°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClNO2

DETAILS

Sigma Aldrich - 649457

Packaging
1, 5 g in glass bottle