4-cyanophenyl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 126780
• Molecular Formular: C9H10NO3PS
• Molecular Mass: 243.219361
• Monoisotopic Mass: 243.01190082
• SMILES: COP(=S)(OC)Oc1ccc(cc1)C#N
• Canonical SMILES: COP(=S)(Oc1ccc(cc1)C#N)OC
• InChI: InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
• InChIKey: SCKHCCSZFPSHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanophenyl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Systematic name: O-(4-cyanophenyl) O,O-dimethyl phosphorothioate
• IUPAC Traditional name: cyanox
• Synonyms: Cyanophos; O-(4-Cyanophenyl) O,O-dimethyl phosphorothioate; Cyanophos; O-(4-氰苯基)-O,O-二甲基硫代磷酸酯; 杀螟腈

Database IDs

• CAS Number: 2636-26-2
• EC Number: 220-130-3
• MDL Number: MFCD00055485
• Beilstein Number: 2695901
• PubChem SID: 162221108; 24899139; 24870007
• PubChem CID: 17522
• Wikipedia Title: Cyanophos

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5177026
• LogD (pH = 7.4): 2.5177026
• Log P: 2.5177026
• Molar Refractivity: 61.5889 cm^3
• Polarizability: 24.59933 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow to reddish-yellow transparent liquid
• Melting Point: 13.8888888888889 - 15°C (57 - 59°F)
• Boiling Point: 118.888888888889 - 120°C (246 - 248°F) (0.09 mmHg)
• Flash Point: >100 °C; >212 °F
• Density: 0.932 g/cm^3

Safety Information

• RTECS: TF7600000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3278
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• NFPA704:
  

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• GHS Hazard statements: H302 + H312-H410; H302-H312-H410
• GHS Precautionary statements: P273-P280-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 3278 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C9H10NO3PS

DETAILS

Sigma Aldrich - 46279

Legal Information
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