bis(propan-2-yl) (benzylsulfanyl)phosphonate

• ChemBase ID: 156864
• Molecular Formular: C13H21O3PS
• Molecular Mass: 288.342801
• Monoisotopic Mass: 288.09490216
• SMILES: CC(C)OP(=O)(OC(C)C)SCc1ccccc1
• Canonical SMILES: CC(OP(=O)(OC(C)C)SCc1ccccc1)C
• InChI: InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
• InChIKey: FCOAHACKGGIURQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) (benzylsulfanyl)phosphonate
• IUPAC Traditional name: iprobenfos
• Synonyms: Iprobenfos; Iprobenfos solution; 异稻瘟净; 异稻瘟净 溶液

Database IDs

• CAS Number: 26087-47-8
• EC Number: 200-659-6; 247-449-0
• MDL Number: MFCD00191226
• Beilstein Number: 1974687
• PubChem SID: 24869434; 24863046; 162251001; 24899155
• PubChem CID: 33294

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8799615
• LogD (pH = 7.4): 3.8799615
• Log P: 3.8799615
• Molar Refractivity: 77.5451 cm^3
• Polarizability: 31.008457 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• RTECS: TE6550000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1230; 3082
• German water hazard class: 1; 2
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25; 22-51/53
• Safety Statements: 61; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H302-H411
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2; UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 500 mg
• Empirical Formula (Hill Notation): C13H21O3PS

DETAILS

Sigma Aldrich - 36986

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

Sigma Aldrich - 45814

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