ethyl 4-nitrophenyl phenyl(sulfanylidene)phosphonite

• ChemBase ID: 157829
• Molecular Formular: C14H14NO4PS
• Molecular Mass: 323.304021
• Monoisotopic Mass: 323.03811556
• SMILES: CCOP(=S)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCOP(=S)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3
• InChIKey: AIGRXSNSLVJMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-nitrophenyl phenyl(sulfanylidene)phosphonite
• IUPAC Traditional name: santox
• Synonyms: O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate; O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate solution; EPN; O-乙基-O-(4-硝基苯基)苯基硫代磷酸酯; O-乙基-O-(4-硝基苯基)苯基硫代磷酸酯 溶液; 苯硫磷

Database IDs

• CAS Number: 2104-64-5
• EC Number: 200-835-2; 218-276-8
• MDL Number: MFCD00055309
• Beilstein Number: 2542580
• PubChem SID: 162251966
• PubChem CID: 16421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6462
• LogD (pH = 7.4): 4.6462
• Log P: 4.6462
• Molar Refractivity: 86.0528 cm^3
• Polarizability: 33.478413 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: TB1925000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Highly toxic (T+); Harmful (Xn)
• UN Number: 1648; 2811
• 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
• Safety Statements: 16-36/37; 22-36/37-45-60-61
• GHS Pictograms: GHS02; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H300-H310-H410
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P264-P273-P280-P301 + P310-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; 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 2811 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C14H14NO4PS

DETAILS

Sigma Aldrich - 36503

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

Sigma Aldrich - 36984

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