Tetraethyl (2,2'-Bipyridine)-4,4'-diylbis(phosphonate)
Basic information
- CAS
174397-53-6- Standard SMILES
CCOP(=O)(OCC)c1ccnc(-c2cc(P(=O)(OCC)OCC)ccn2)c1- InChIKey
BBFROMDCBUIPCU-UHFFFAOYSA-N- Molecular formula
- C18H26N2O6P2
- Average molar mass
- 428.4 g/mol
- Monoisotopic mass
- 428.12661055
Names & identifiers
- Preferred name
- Tetraethyl (2,2'-Bipyridine)-4,4'-diylbis(phosphonate)
- IUPAC
- 4-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-2-pyridinyl)pyridine
- English name
- Tetraethyl 2,2'-bipyridine-4,4'-bisphosphonate
- Molecular formula
- C18H26N2O6P2
- Molecular weight
- 428.36
Names & synonyms
Tetraethyl [2,2'-bipyridine]-4,4'-diylbis(phosphonate)Tetraethyl (2,2'-Bipyridine)-4,4'-diylbis(phosphonate)RefChem:896969808-578-3174397-53-6TETRAETHYL 2,2'-BIPYRIDINE-4,4'-BISPHOSPHONATE4-diethoxyphosphoryl-2-(4-diethoxyphosphorylpyridin-2-yl)pyridineMFCD11042489diethyl [4'-(diethoxyphosphoryl)-[2,2'-bipyridin]-4-yl]phosphonate4,4'-DIETHYL ESTER PHOSPHONATE-2,2'-BIPYRIDINESCHEMBL31722547DTXSID60431735
Show more names
4,4'-(diethyl phosphonato)-2,2'-bipyridine4,4'-bis(diethoxyphosphonato)-2,2'-bipyridine2,2'-bipyridine-4,4'-bisphoric acidiethyl esterTetraethyl 2,2'-bipyridine-4,4'-diylbis(phosphonate)P,P′-[[2,2′-bipyridine]-4,4′-diyl]bisphosphonic acidP,P'-[[2,2'-bipyridine]-4,4'-diyl]bisphosphonic acid 97% (HPLC)Tetraethyl 2,2'-bipyridine-4,4'-diylbis (methylene) diphosphonate
C18H26N2O6P2AKOS022174891AG-E-23990CS-W004605FT15035AS-69748SY100878B6518
Database identifiers
- CAS
174397-53-6- PubChem CID
- 9845451
- DTXSID
DTXSID60431735- EC Number
- 808-578-3
- Nikkaji
- J943.702I
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 96.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 496
Physicochemical properties
- Melting point
- 103 · 103-108°C
- Boiling point
- 553.43 · 553.430±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.255 · 1.255±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 1.989 · 1.989±0.18(predicted)
- Appearance
- Off-white to pink Solid
- InChI
- 1S/C18H26N2O6P2/c1-5-23-27(21,24-6-2)15-9-11-19-17(13-15)18-14-16(10-12-20-18)28(22,25-7-3)26-8-4/h9-14H,5-8H2,1-4H3
- InChIKey
- BBFROMDCBUIPCU-UHFFFAOYSA-N
- SMILES
- O=P(OCC)(OCC)C1=CC(C2=NC=CC(P(OCC)(OCC)=O)=C2)=NC=C1
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 280 · P280-P301+P312+P330-P305+P351+P338+P310
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- Storage Class
- 13 - Non Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P305+P351+P338+P310
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…