diethyl [(4-aminophenyl)methyl]phosphonate

• ChemBase ID: 74894
• Molecular Formular: C11H18NO3P
• Molecular Mass: 243.239281
• Monoisotopic Mass: 243.10243007
• SMILES: P(=O)(OCC)(Cc1ccc(cc1)N)OCC
• Canonical SMILES: CCOP(=O)(Cc1ccc(cc1)N)OCC
• InChI: InChI=1S/C11H18NO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9,12H2,1-2H3
• InChIKey: ZVAYUUUQOCPZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(4-aminophenyl)methyl]phosphonate
• IUPAC Traditional name: diethyl (4-aminophenyl)methylphosphonate
• Synonyms: 4-[(Diethoxyphosphoryl)methyl]aniline; Diethyl (4-aminobenzyl)phosphonate; 4-(Diethylphosphonomethyl)aniline; Diethyl 4-aminobenzylphosphonate; 4-(二乙基膦酰甲基)苯胺; 4-氨基苄基膦酸二乙酯; 4-氨基苄基磷酸二乙酯

Database IDs

• CAS Number: 20074-79-7
• EC Number: 243-504-8
• MDL Number: MFCD00007913
• Beilstein Number: 2941613
• PubChem SID: 162039812; 24894107
• PubChem CID: 88358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5274695
• LogD (pH = 7.4): 1.5585686
• Log P: 1.5589799
• Molar Refractivity: 65.0766 cm^3
• Polarizability: 25.354528 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C; 90-94 °C(lit.); 90-94°C; 91-94°C

Safety Information

• Storage Warning: Irritant
• RTECS: SZ6480000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-24/25; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT); 99%
• Grade: purum
• Linear Formula: H2NC6H4CH2P(O)(OC2H5)2

DETAILS

Sigma Aldrich - D86353

包装
25 g in glass bottle