propan-2-yl 2-{[amino(methoxy)sulfanylidene-λ5-phosphanyl]oxy}benzoate

• ChemBase ID: 157744
• Molecular Formular: C11H16NO4PS
• Molecular Mass: 289.287801
• Monoisotopic Mass: 289.05376563
• SMILES: CC(C)OC(=O)c1ccccc1OP(=S)(N)OC
• Canonical SMILES: COP(=S)(Oc1ccccc1C(=O)OC(C)C)N
• InChI: InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)
• InChIKey: YFVOXLJXJBQDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{[amino(methoxy)sulfanylidene-λ^5-phosphanyl]oxy}benzoate
• IUPAC Traditional name: isocarbophos
• Synonyms: O-Methyl O-[2-(isopropoxycarbonyl)phenyl] phosphoramidothioate; Isocarbophos; O-甲基 O-[2-(异丙氧基羧基)苯基]硫代磷酰胺; 水胺硫磷

Database IDs

• CAS Number: 24353-61-5
• EC Number: 246-192-1
• MDL Number: MFCD01684421
• Beilstein Number: 2946521
• PubChem SID: 24863603; 162251881
• PubChem CID: 90479

CALCULATED PROPERTIES

• Acid pKa: 10.4319
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4856253
• LogD (pH = 7.4): 2.4852724
• Log P: 2.4856296
• Molar Refractivity: 74.1131 cm^3
• Polarizability: 29.473692 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: VO4395900
• European Hazard Symbols: Toxic (T)
• UN Number: 3464
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21-25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311
• GHS Precautionary statements: P264-P280-P301 + P310-P312
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3464 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H16NO4PS

DETAILS

Sigma Aldrich - 37901

Legal Information
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