6-ethoxy-2-ethylpyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 158107
• Molecular Formular: C10H17N2O4PS
• Molecular Mass: 292.291741
• Monoisotopic Mass: 292.06466466
• SMILES: CCc1nc(cc(n1)OP(=S)(OC)OC)OCC
• Canonical SMILES: CCOc1cc(nc(n1)CC)OP(=S)(OC)OC
• InChI: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3
• InChIKey: FGIWFCGDPUIBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2-ethylpyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: etrimfos
• Synonyms: O-(6-Ethoxy-2-ethyl-4-pyrimidinyl) O,O-dimethyl thiophosphate; Etrimfos; O-(6-乙氧基-2-乙基-4-嘧啶基) O,O-硫代磷酸二甲酯; 乙嘧硫磷

Database IDs

• CAS Number: 38260-54-7
• EC Number: 253-855-9
• MDL Number: MFCD00055516
• Beilstein Number: 7136389
• PubChem SID: 162252243; 24868974
• PubChem CID: 37995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5339177
• LogD (pH = 7.4): 3.535163
• Log P: 3.535179
• Molar Refractivity: 73.6217 cm^3
• Polarizability: 29.000504 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: TF8350000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Description: technical mixture
• Empirical Formula (Hill Notation): C10H17N2O4PS

DETAILS

Sigma Aldrich - 45481

Legal Information
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