2-chloro-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 25028
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(nc(cc1)C)Cl)C(=O)O
• Canonical SMILES: Cc1ccc(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
• InChIKey: ACQXHCHKMFYDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-methylpyridine-3-carboxylic acid
• Synonyms: 2-Chloro-6-methylnicotinic acid; 2-Chloro-6-methyl-3-pyridinecarboxylic acid; 2-Chloro-6-methylpyridine-3-carboxylic acid; 3-Carboxy-2-chloro-6-methylpyridine; 2-Chloro-6-methylnicotinic acid; 2-Chloro-6-methylnicotinic acid; 2-Chloro-6-methylpyridine-3-carboxylic acid; 2-Chloro-6-methylnicotinic acid 98%; 2-氯-6-甲基吡啶-3-甲酸; 2-氯-6-甲基烟酸

Database IDs

• CAS Number: 30529-70-5
• EC Number: 250-229-7
• MDL Number: MFCD00134165
• Beilstein Number: 473070
• PubChem SID: 160988335; 24861948
• PubChem CID: 121724

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.48082545
• LogD (pH = 7.4): -1.957134
• Log P: 1.3687483
• Molar Refractivity: 41.6149 cm^3
• Polarizability: 15.5672245 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.6491122
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 157-162°C; 159-161°C; 162-164 °C(lit.); 163 - 164°C
• Hydrophobicity(logP): 1.42

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClNO2

DETAILS

Sigma Aldrich - 357847

Packaging
5, 25 g in glass bottle