[(4-aminophenyl)methyl]phosphonic acid

• ChemBase ID: 130580
• Molecular Formular: C7H10NO3P
• Molecular Mass: 187.132961
• Monoisotopic Mass: 187.03982982
• SMILES: c1cc(ccc1CP(=O)(O)O)N
• Canonical SMILES: Nc1ccc(cc1)CP(=O)(O)O
• InChI: InChI=1S/C7H10NO3P/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
• InChIKey: NEKHKXMBGWNTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-aminophenyl)methyl]phosphonic acid
• IUPAC Traditional name: (4-aminophenyl)methylphosphonic acid
• Synonyms: 4-Aminobenzylphosphonic acid; 4-氨基苄基膦酸

Database IDs

• CAS Number: 5424-27-1
• MDL Number: MFCD00070204
• PubChem SID: 162224858; 24891033
• PubChem CID: 223978

CALCULATED PROPERTIES

• Acid pKa: 1.6648263
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9473159
• LogD (pH = 7.4): -2.5843391
• Log P: -0.9479327
• Molar Refractivity: 46.6148 cm^3
• Polarizability: 17.553299 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ~95%

DETAILS

Sigma Aldrich - A5898

包装
1 g in poly bottle
250 mg in poly bottle