5-chloro-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 158416
• Molecular Formular: C9H17ClN3O3PS
• Molecular Mass: 313.741341
• Monoisotopic Mass: 313.04167673
• SMILES: CCOP(=S)(OCC)Oc1nc(n(n1)C(C)C)Cl
• Canonical SMILES: CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC
• InChI: InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3
• InChIKey: XRHGWAGWAHHFLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: isazofos
• Synonyms: Isazophos; 氯唑磷

Database IDs

• CAS Number: 42509-80-8
• EC Number: 255-863-8
• MDL Number: MFCD00078699
• Beilstein Number: 8145294
• PubChem SID: 162252552; 24899274; 24862186
• PubChem CID: 39223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4827461
• LogD (pH = 7.4): 3.4827461
• Log P: 3.4827461
• Molar Refractivity: 87.5813 cm^3
• Polarizability: 29.913431 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TE7760000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 3278
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24/25-26-43-48/20-50/53
• Safety Statements: 28-36/37-38-45-59-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H317-H330-H373-H410
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3278 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C9H17ClN3O3PS

DETAILS

Sigma Aldrich - 36133

Legal Information
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