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

• ChemBase ID: 157029
• Molecular Formular: C14H22NO4PS
• Molecular Mass: 331.367541
• Monoisotopic Mass: 331.10071582
• SMILES: CC(C)NP(=S)(OC)Oc1ccccc1C(=O)OC(C)C
• Canonical SMILES: COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C
• InChI: InChI=1S/C14H22NO4PS/c1-10(2)15-20(21,17-5)19-13-9-7-6-8-12(13)14(16)18-11(3)4/h6-11H,1-5H3,(H,15,21)
• InChIKey: IXTOWLKEARFCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-({methoxy[(propan-2-yl)amino]sulfanylidene-λ^5-phosphanyl}oxy)benzoate
• IUPAC Traditional name: isopropyl 2-{[(isopropylamino)(methoxy)sulfanylidene-λ^5-phosphanyl]oxy}benzoate
• Synonyms: Isofenphos-methyl; 甲基异柳磷

Database IDs

• CAS Number: 99675-03-3
• MDL Number: MFCD13186791
• PubChem SID: 24860223; 162251166
• PubChem CID: 127394

CALCULATED PROPERTIES

• Acid pKa: 9.837119
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.482671
• LogD (pH = 7.4): 3.4812853
• Log P: 3.4826887
• Molar Refractivity: 88.1772 cm^3
• Polarizability: 34.981915 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3278
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24/25-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H400
• GHS Precautionary statements: P273-P280-P301 + P310-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3278 6.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H22NO4PS

DETAILS

Sigma Aldrich - 33436

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