{[(2-hydroxyethyl)(phosphonomethyl)amino]methyl}phosphonic acid

• ChemBase ID: 134503
• Molecular Formular: C4H13NO7P2
• Molecular Mass: 249.096042
• Monoisotopic Mass: 249.01672502
• SMILES: C(CO)N(CP(=O)(O)O)CP(=O)(O)O
• Canonical SMILES: OCCN(CP(=O)(O)O)CP(=O)(O)O
• InChI: InChI=1S/C4H13NO7P2/c6-2-1-5(3-13(7,8)9)4-14(10,11)12/h6H,1-4H2,(H2,7,8,9)(H2,10,11,12)
• InChIKey: YAWYUSRBDMEKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2-hydroxyethyl)(phosphonomethyl)amino]methyl}phosphonic acid
• IUPAC Traditional name: [(2-hydroxyethyl)(phosphonomethyl)amino]methylphosphonic acid
• Synonyms: N-(2-Hydroxyethyl)iminobis(methylphosphonic acid) solution; N-(2-羟基乙基)亚氨基双(甲基磷酸) 溶液

Database IDs

• CAS Number: 89187-27-9
• MDL Number: MFCD00467164
• Beilstein Number: 2216172
• PubChem SID: 162228779; 24879280
• PubChem CID: 80101

CALCULATED PROPERTIES

• Acid pKa: 1.2215136
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -7.3146772
• LogD (pH = 7.4): -7.495667
• Log P: -3.0581026
• Molar Refractivity: 47.4338 cm^3
• Polarizability: 19.192327 Å^3
• Polar Surface Area: 138.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.29 g/mL at 20 °C
• Refractive Index: n20/D 1.426

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Concentration: ~50% in H2O (~90%)
• Grade: complexing agent; technical
• Empirical Formula (Hill Notation): C4H13NO7P2