2-chloro-6-methoxypyridine-4-carboxylic acid

• ChemBase ID: 22314
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: n1c(cc(C(=O)O)cc1OC)Cl
• Canonical SMILES: COc1nc(Cl)cc(c1)C(=O)O
• InChI: InChI=1S/C7H6ClNO3/c1-12-6-3-4(7(10)11)2-5(8)9-6/h2-3H,1H3,(H,10,11)
• InChIKey: PJQBTHQTVJMCFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-methoxypyridine-4-carboxylic acid
• Synonyms: 2-Chloro-6-methoxyisonicotinic acid; 2-Chloro-6-methoxyisonicotinic acid; 2-Chloro-6-methoxypyridine-4-carboxylic acid; 2-氯-6-甲氧基异烟酸; 2-氯-6-甲氧基吡啶-4-羧酸

Database IDs

• CAS Number: 15855-06-8
• MDL Number: MFCD00173928
• PubChem SID: 160985621
• PubChem CID: 2782124

CALCULATED PROPERTIES

• Acid pKa: 3.5492797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27008626
• LogD (pH = 7.4): -1.6859101
• Log P: 1.6741644
• Molar Refractivity: 43.8001 cm^3
• Polarizability: 16.374495 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-200 °C; 210-212°C
• Boiling Point: 192-200°C; 209-213°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClNO3

DETAILS

Sigma Aldrich - 700614

Packaging
1 g in glass bottle