2-chlorobenzene-1-carbonimidoyl cyanide

• ChemBase ID: 156781
• Molecular Formular: C12H14ClN2O3PS
• Molecular Mass: 332.742921
• Monoisotopic Mass: 332.01512763
• SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/c1ccccc1Cl
• Canonical SMILES: CCOP(=S)(O/N=C(/c1ccccc1Cl)\C#N)OCC
• InChI: InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3
• InChIKey: GQKRUMZWUHSLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzene-1-carbonimidoyl cyanide
• IUPAC Traditional name: 2-chlorobenzenecarbonimidoyl cyanide
• Synonyms: Chlorphoxim; 氯辛硫磷

Database IDs

• CAS Number: 14816-20-7
• EC Number: 238-888-9
• MDL Number: MFCD00078643
• Beilstein Number: 8919975
• PubChem SID: 24868867; 162250918
• PubChem CID: 9570291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.266236
• LogD (pH = 7.4): 4.266236
• Log P: 4.266236
• Molar Refractivity: 83.1871 cm^3
• Polarizability: 32.632446 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AL8285000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21
• Safety Statements: 22-25
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311
• GHS Precautionary statements: P280-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H14ClN2O3PS

DETAILS

Sigma Aldrich - 45392

Legal Information
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