(Z)-benzene-1-carbonimidoyl cyanide

• ChemBase ID: 128969
• Molecular Formular: C12H15N2O3PS
• Molecular Mass: 298.297861
• Monoisotopic Mass: 298.05409998
• SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/c1ccccc1
• Canonical SMILES: CCOP(=S)(O/N=C(/c1ccccc1)\C#N)OCC
• InChI: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+
• InChIKey: ATROHALUCMTWTB-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-benzene-1-carbonimidoyl cyanide; benzenecarbonimidoyl cyanide
• IUPAC Traditional name: phoxim
• Synonyms: Baythion; Valexone; Phoxime; Sebacil; Valexon; Volaton; Phoxim; Phoxim; 辛硫磷

Database IDs

• CAS Number: 14816-18-3
• EC Number: 238-887-3
• MDL Number: MFCD00867617
• PubChem SID: 162223271; 24862284
• PubChem CID: 9570290
• ATC CODE: QP53AE03
• KEGG ID: D08373
• MeSH Name: Phoxim
• Wikipedia Title: Phoxim

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.662191
• LogD (pH = 7.4): 3.6621912
• Log P: 3.6621912
• Molar Refractivity: 78.3823 cm^3
• Polarizability: 30.711 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 7 ppm in water
• Apperance: Brownish red liquid
• Melting Point: 6.1°C
• Boiling Point: 102
• Density: 1.17 g/cm^3

Safety Information

• RTECS: MD4740000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-43-50/53-62; R22 R50/53
• Safety Statements: 36/37-46-60-61; S2 S36 S60 S61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H361f-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 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H15N2O3PS

DETAILS

Sigma Aldrich - 36197

Legal Information
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