4-cyanophenyl ethyl phenyl(sulfanylidene)phosphonite

• ChemBase ID: 156396
• Molecular Formular: C15H14NO2PS
• Molecular Mass: 303.315921
• Monoisotopic Mass: 303.04828632
• SMILES: CCOP(=S)(c1ccccc1)Oc1ccc(cc1)C#N
• Canonical SMILES: CCOP(=S)(c1ccccc1)Oc1ccc(cc1)C#N
• InChI: InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3
• InChIKey: LRNJHZNPJSPMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanophenyl ethyl phenyl(sulfanylidene)phosphonite
• IUPAC Traditional name: cyanofenphos
• Synonyms: Cyanofenphos solution; 苯腈磷 溶液

Database IDs

• CAS Number: 13067-93-1
• EC Number: 200-835-2
• MDL Number: MFCD00055313
• Beilstein Number: 2945855
• PubChem SID: 162250534
• PubChem CID: 25669

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5076
• LogD (pH = 7.4): 4.5076
• Log P: 4.5076
• Molar Refractivity: 84.4497 cm^3
• Polarizability: 33.446632 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: 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
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H14NO2PS

DETAILS

Sigma Aldrich - 33028

Legal Information
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