aniline; phosphinic acid

• ChemBase ID: 142442
• Molecular Formular: C6H10NO2P
• Molecular Mass: 159.122861
• Monoisotopic Mass: 159.0449152
• SMILES: c1ccc(cc1)N.OP=O
• Canonical SMILES: Nc1ccccc1.OP=O
• InChI: InChI=1S/C6H7N.HO2P/c7-6-4-2-1-3-5-6;1-3-2/h1-5H,7H2;(H,1,2)
• InChIKey: LEOOSTWEONVEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: aniline; phosphinic acid
• IUPAC Traditional name: aniline; hypophosphorous acid
• Synonyms: Aniline phosphinate; Anilinium hypophosphite; 苯胺次磷酸盐

Database IDs

• CAS Number: 82395-88-8
• MDL Number: MFCD07369777
• PubChem SID: 162236672; 24884015
• PubChem CID: 11446491

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0882844
• LogD (pH = 7.4): 1.143567
• Log P: 1.1443199
• Molar Refractivity: 30.7584 cm^3
• Polarizability: 11.497764 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-40-41-43-48/23/24/25-50-68
• Safety Statements: 26-27-36/37/39-45-61-63
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H317-H318-H331-H341-H351-H372-H400
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P311
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H10NO2P

DETAILS

Sigma Aldrich - 654116

Packaging
25 g in glass bottle