4,5-dichloro-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 79105
• Molecular Formular: C5H4Cl2N2O
• Molecular Mass: 179.00406
• Monoisotopic Mass: 177.97006812
• SMILES: n1(c(=O)c(c(cn1)Cl)Cl)C
• Canonical SMILES: Cn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C5H4Cl2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3
• InChIKey: ACKBTCUMGAHRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-methylpyridazin-3-one
• Synonyms: CCM; 4,5-Dichloro-2,3-dihydro-2-methylpyridazin-3-one; 4,5-Dichloro-2-methyl-2H-pyridazin-3-one; 4,5-Dichloro-2-methylpyridazin-3-one; 4,5-Dichloro-2-methyl-3(2H)-pyridazinone; 4,5-dichloro-2-methylpyridazin-3(2H)-one; 4,5-二氯-2-甲基哒嗪-3-酮; 4,5-二氯-2-甲基-3(2H)-哒嗪酮

Database IDs

• CAS Number: 933-76-6
• MDL Number: MFCD00051686
• PubChem SID: 24881714; 162043868
• PubChem CID: 120462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99227464
• LogD (pH = 7.4): 0.99227464
• Log P: 0.99227464
• Molar Refractivity: 40.4402 cm^3
• Polarizability: 14.7954235 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C; 87-91 °C(lit.); 87-91°C
• Hydrophobicity(logP): 0.533

Safety Information

• Storage Warning: Toxic/Harmful
• RTECS: UR6188000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C5H4Cl2N2O

DETAILS

Sigma Aldrich - 597716

Packaging
1, 5 g in glass bottle