3-chloro-6-methoxypyridazine

• ChemBase ID: 38108
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: COc1ccc(nn1)Cl
• Canonical SMILES: COc1ccc(nn1)Cl
• InChI: InChI=1S/C5H5ClN2O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3
• InChIKey: XBJLKXOOHLLTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methoxypyridazine
• IUPAC Traditional name: 3-chloro-6-methoxypyridazine
• Synonyms: 3-Chloro-6-methoxypyridazine; 3-Chloro-6-methoxypyridazine; 3-氯-6-甲氧基哒嗪

Database IDs

• CAS Number: 1722-10-7
• EC Number: 217-019-7
• MDL Number: MFCD00006467
• Beilstein Number: 118854
• PubChem SID: 161001415; 24846813
• PubChem CID: 74403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0368115
• LogD (pH = 7.4): 1.0368116
• Log P: 1.0368116
• Molar Refractivity: 36.4072 cm^3
• Polarizability: 13.090381 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-85 °C(lit.); 84-85°C; 90 - 92°C; 90-92°C
• Hydrophobicity(logP): 0.648

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): C5H5ClN2O

DETAILS

Sigma Aldrich - 108596

Packaging
5 g in glass bottle