3-[(dimethoxyphosphoryl)oxy]-N,N-dimethylbut-2-enamide

• ChemBase ID: 126994
• Molecular Formular: C8H16NO5P
• Molecular Mass: 237.190101
• Monoisotopic Mass: 237.07660925
• SMILES: C/C(=C\C(=O)N(C)C)/OP(=O)(OC)OC
• Canonical SMILES: COP(=O)(O/C(=C/C(=O)N(C)C)/C)OC
• InChI: InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3
• InChIKey: VEENJGZXVHKXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethoxyphosphoryl)oxy]-N,N-dimethylbut-2-enamide
• IUPAC Traditional name: 3-[(dimethoxyphosphoryl)oxy]-N,N-dimethylbut-2-enamide
• Synonyms: Dicrotophos; Dicrotophos; 百治磷

Database IDs

• CAS Number: 3735-78-2; 141-66-2
• EC Number: 205-494-3
• MDL Number: MFCD00072499
• Beilstein Number: 1880084
• PubChem SID: 162221317; 24899249; 24868752
• PubChem CID: 5371560
• KEGG ID: C18656
• Wikipedia Title: Dicrotophos

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.24266785
• LogD (pH = 7.4): -0.24266009
• Log P: -0.24265999
• Molar Refractivity: 56.5413 cm^3
• Polarizability: 21.958412 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: TC3850000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24-26-28-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• Main Hazard: Toxic
• GHS Hazard statements: H300 +H310 + H330-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + 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 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: pkg of 250 mg
• Empirical Formula (Hill Notation): C8H16NO5P

DETAILS

Sigma Aldrich - 45305

Legal Information
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