(2-chlorophenoxy)(phenylamino)phosphinoyl chloride

• ChemBase ID: 130641
• Molecular Formular: C12H10Cl2NO2P
• Molecular Mass: 302.093061
• Monoisotopic Mass: 300.98262056
• SMILES: c1ccc(cc1)NP(=O)(Oc1ccccc1Cl)Cl
• Canonical SMILES: Clc1ccccc1OP(=O)(Nc1ccccc1)Cl
• InChI: InChI=1S/C12H10Cl2NO2P/c13-11-8-4-5-9-12(11)17-18(14,16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)
• InChIKey: QJRUVOYDQLDFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenoxy)(phenylamino)phosphinoyl chloride
• IUPAC Traditional name: 2-chlorophenoxy(phenylamino)phosphinoyl chloride
• Synonyms: 2-Chlorophenyl anilidochlorophosphate; 2-Chlorophenyl N-phenylchlorophosphoramidate; 2-氯苯基 N-苯基氯氨基磷酸酯

Database IDs

• CAS Number: 69320-80-5
• MDL Number: MFCD00038371
• Beilstein Number: 2862739
• PubChem SID: 162224919; 24892709
• PubChem CID: 4048972

CALCULATED PROPERTIES

• Acid pKa: 12.379859
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.692007
• LogD (pH = 7.4): 3.6920109
• Log P: 3.692015
• Molar Refractivity: 73.498 cm^3
• Polarizability: 28.81907 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C