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

• ChemBase ID: 79104
• Molecular Formular: C10H6Cl2N2O
• Molecular Mass: 241.07344
• Monoisotopic Mass: 239.98571818
• SMILES: n1(c2ccccc2)c(=O)c(c(Cl)cn1)Cl
• Canonical SMILES: Clc1cnn(c(=O)c1Cl)c1ccccc1
• InChI: InChI=1S/C10H6Cl2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H
• InChIKey: VKWCOHVAHQOJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-phenylpyridazin-3-one
• Synonyms: CCP; 4,5-Dichloro-2,3-dihydro-2-phenylpyridazin-3-one; 4,5-Dichloro-2-phenylpyridazin-3(2H)-one; 4,5-Dichloro-2-phenyl-2H-pyridazin-3-one; 1-Phenyl-4,5-dichloro-6-pyridazone; 1-苯基-4,5-二氯-6-哒酮

Database IDs

• CAS Number: 1698-53-9
• EC Number: 216-917-6
• MDL Number: MFCD00006470
• PubChem SID: 24850602; 162043867
• PubChem CID: 72813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.650233
• LogD (pH = 7.4): 2.650233
• Log P: 2.650233
• Molar Refractivity: 60.2178 cm^3
• Polarizability: 22.394611 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C; 164-166 °C(lit.)
• Hydrophobicity(logP): 2.052

Safety Information

• RTECS: UR6200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; 95%; 95+%
• Empirical Formula (Hill Notation): C10H6Cl2N2O

DETAILS

Sigma Aldrich - 176842

Application
A titrimetric reagent for thiols.
Packaging
5 g in glass bottle