[(6-chloro-3-phenylpyridazin-4-yl)oxy](octylsulfanyl)methanone

• ChemBase ID: 157849
• Molecular Formular: C19H23ClN2O2S
• Molecular Mass: 378.91612
• Monoisotopic Mass: 378.11687667
• SMILES: CCCCCCCCSC(=O)Oc1cc(nnc1c1ccccc1)Cl
• Canonical SMILES: CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1
• InChI: InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3
• InChIKey: JTZCTMAVMHRNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-chloro-3-phenylpyridazin-4-yl)oxy](octylsulfanyl)methanone
• IUPAC Traditional name: pyridate
• Synonyms: Pyridat; 哒草特

Database IDs

• CAS Number: 55512-33-9
• EC Number: 259-686-7
• MDL Number: MFCD00078718
• Beilstein Number: 759528
• PubChem SID: 24899164; 162251985; 24868758
• PubChem CID: 41463

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.6126757
• LogD (pH = 7.4): 6.612678
• Log P: 6.6126785
• Molar Refractivity: 105.7732 cm^3
• Polarizability: 41.882458 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: FG3880000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 38-43-50/53
• Safety Statements: 24-37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 500 mg
• Empirical Formula (Hill Notation): C19H23ClN2O2S

DETAILS

Sigma Aldrich - 45312

Legal Information
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