methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate

• ChemBase ID: 109486
• Molecular Formular: C7H13O6P
• Molecular Mass: 224.148281
• Monoisotopic Mass: 224.04497477
• SMILES: COC(=O)/C=C(\C)/OP(=O)(OC)OC
• Canonical SMILES: COC(=O)/C=C(/OP(=O)(OC)OC)\C
• InChI: InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3
• InChIKey: GEPDYQSQVLXLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate; methyl (2E)-3-[(dimethoxyphosphoryl)oxy]but-2-enoate
• IUPAC Traditional name: mevinphos; mevinphos (trans)
• Synonyms: 2-CARBOMETHOXY-1-METHYLVINYLDIMETHYL PHOSPHATE; (Z)-3-(Dimethoxyphosphinyloxy)-2-butenoic acid methyl ester; trans-Mevinphos solution; (E)-3-(Dimethoxyphosphinyloxy)-2-butenoic acid methyl ester; cis-Mevinphos solution; Mevinphos; cis-Mevinphos; (Z)-3-(二甲氧基氧磷氧基)-2-丁烯酸甲酯; 反-速灭磷 溶液; (E)-3-(二甲氧基氧磷氧基)-2-丁烯酸甲酯; 顺-速灭磷 溶液; 顺-速灭磷

Database IDs

• CAS Number: 26718-65-0; 298-01-1; 338-45-4; 7786-34-7
• EC Number: 232-095-1; 206-417-6; 200-835-2
• MDL Number: MFCD01632768; MFCD00048060
• Beilstein Number: 8144571
• PubChem SID: 162096315
• PubChem CID: 5355863
• Wikipedia Title: Mevinphos

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49615788
• LogD (pH = 7.4): 0.49615788
• Log P: 0.49615788
• Molar Refractivity: 49.6948 cm^3
• Polarizability: 19.744066 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Boiling Point: 21 °C (E isomer); 6.9 °C (Z isomer)

Safety Information

• RTECS: GQ5250000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Highly toxic (T+); Harmful (Xn)
• UN Number: 1648; 2810
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 1; 2
• Risk Statements: 11-20/21/22-36; 27/28-50/53; R:27/28
• Safety Statements: 16-36/37; 23-28-36/37-45-60-61; R; S:23-28-45-36/37
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• LD50: 3.7 - 7 mg/kg (rat, oral)
• GHS Hazard statements: H300-H310-H400; H302-H312-H319-H332
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P302 + P350-P310; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 2810 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H13O6P

DETAILS

MP Biomedicals - 05211239

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 33767

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Sigma Aldrich - 33765

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Sigma Aldrich - 46057

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PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH