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

• ChemBase ID: 156263
• Molecular Formular: C15H24NO4PS
• Molecular Mass: 345.394121
• Monoisotopic Mass: 345.11636588
• SMILES: CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
• Canonical SMILES: CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C
• InChI: InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)
• InChIKey: HOQADATXFBOEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-({ethoxy[(propan-2-yl)amino]sulfanylidene-λ^5-phosphanyl}oxy)benzoate
• IUPAC Traditional name: LE-mat
• Synonyms: Isofenphos; 2-(Ethoxy-isopropylamino-thiophosphoryloxy)benzoic acid isopropyl ester; Isofenphos solution; 异丙胺磷; 2-(乙氧基-异丙基氨基-硫代磷酰氧)苯甲酸异丙酯; 异丙胺磷 溶液

Database IDs

• CAS Number: 25311-71-1
• EC Number: 246-814-1
• MDL Number: MFCD00041805
• Beilstein Number: 2949615
• PubChem SID: 24899071; 24862187; 162250401
• PubChem CID: 32872

CALCULATED PROPERTIES

• Acid pKa: 9.762488
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8394756
• LogD (pH = 7.4): 3.8378308
• Log P: 3.8394966
• Molar Refractivity: 92.9258 cm^3
• Polarizability: 36.819824 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: VO4395500
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 2; 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 11-20/21/22-36-52/53; 24/25-50/53
• Safety Statements: 16-26-36/37-61; 36/37-45-60-61
• GHS Pictograms: GHS02; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H319-H332-H412; H301 + H311-H410; H301-H311-H410
• GHS Precautionary statements: P210-P273-P305 + P351 + P338; P273-P280-P301 + P310-P312-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 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: pkg of 100 mg
• Empirical Formula (Hill Notation): C15H24NO4PS

DETAILS

Sigma Aldrich - 32860

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 36135

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH