3-chloro-4-nitrophenyl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 157833
• Molecular Formular: C8H9ClNO5PS
• Molecular Mass: 297.652521
• Monoisotopic Mass: 296.9627577
• SMILES: COP(=S)(OC)Oc1ccc(c(c1)Cl)[N+](=O)[O-]
• Canonical SMILES: COP(=S)(Oc1ccc(c(c1)Cl)[N+](=O)[O-])OC
• InChI: InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3
• InChIKey: NZNRRXXETLSZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-nitrophenyl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 3-chloro-dimethyl parathion
• Synonyms: Chlorthion; 氯硫磷

Database IDs

• CAS Number: 500-28-7
• EC Number: 207-902-5
• MDL Number: MFCD00055340
• Beilstein Number: 2292513
• PubChem SID: 162251969
• PubChem CID: 10372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2056353
• LogD (pH = 7.4): 3.2056353
• Log P: 3.2056353
• Molar Refractivity: 67.9968 cm^3
• Polarizability: 26.698343 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TE8050000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-50/53
• Safety Statements: 13-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H9ClNO5PS

DETAILS

Sigma Aldrich - 35030

Legal Information
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