3,6-dichloropyridazine-4-carboxylic acid

• ChemBase ID: 10504
• Molecular Formular: C5H2Cl2N2O2
• Molecular Mass: 192.98758
• Monoisotopic Mass: 191.94933267
• SMILES: c1(nnc(c(c1)C(=O)O)Cl)Cl
• Canonical SMILES: Clc1nnc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C5H2Cl2N2O2/c6-3-1-2(5(10)11)4(7)9-8-3/h1H,(H,10,11)
• InChIKey: FRCXPDWDMAYSCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloropyridazine-4-carboxylic acid
• IUPAC Traditional name: 3,6-dichloropyridazine-4-carboxylic acid
• Synonyms: 4-Carboxy-3,6-dichloropyridazine; 3,6-Dichloropyridazine-4-carboxylic acid; 3,6-Dichloropyridazine-4-carboxylic acid; 3,6-二氯哒嗪-4-甲酸; 3,6-二氯哒嗪-4-羧酸

Database IDs

• CAS Number: 51149-08-7
• EC Number: 000-000-0
• MDL Number: MFCD00011575
• Beilstein Number: 610056
• PubChem SID: 24857926; 160973811
• PubChem CID: 433804

CALCULATED PROPERTIES

• Acid pKa: 3.5401742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87118953
• LogD (pH = 7.4): -2.281164
• Log P: 1.08183
• Molar Refractivity: 42.7528 cm^3
• Polarizability: 15.105126 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C; 137-140°C; 137-140°C; 142 °C (dec.)(lit.)
• Hydrophobicity(logP): 0.501

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): C5H2Cl2N2O2

DETAILS

Sigma Aldrich - 297755

Packaging
5 g in glass bottle