Basic information
- CAS
96178-31-3- Standard SMILES
O=P(OCc1ccccc1)(OCc1ccccc1)C(Nc1ccccc1)c1ccccc1- InChIKey
CESNQFHCYWLCOU-UHFFFAOYSA-N- Molecular formula
- C27H26NO3P
- Average molar mass
- 443.5 g/mol
- Monoisotopic mass
- 443.16503069
Names & identifiers
- Preferred name
- Dibenzyl (alpha-anilinobenzyl)-phosphonate
- IUPAC
- N-[bis(phenylmethoxy)phosphoryl-phenylmethyl]aniline
- English name
- DIBENZYL (ALPHA-ANILINOBENZYL)-PHOSPHONATE
- Molecular formula
- C27H26NO3P
- Molecular weight
- 443.48
Names & synonyms
96178-31-3Dibenzyl (phenyl(phenylamino)methyl)phosphonateDIBENZYL (ALPHA-ANILINOBENZYL)-PHOSPHONATENSC166514SCHEMBL18486576AKOS024429252NSC-166514dibenzyl ((phenylamino)(phenyl)methyl)phosphonateN-[bis(phenylmethoxy)phosphoryl-phenylmethyl]anilinePhosphonic acid, (α-anilinobenzyl)-, dibenzyl ester (7CI)
Database identifiers
- CAS
96178-31-3- PubChem CID
- 296388
- EC Number
- 635-234-8
- Nikkaji
- J3.677.620J
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 535
Physicochemical properties
- Melting point
- 109 · 109-110 °C
- Boiling point
- 621.5 · 621.5±55.0 °C(Predicted)
- Density
- 1.226 · 1.226±0.06 g/cm3(Predicted)
- pka
- 1.72 · 1.72±0.50(Predicted)
- Hazard statements
- 413 · H413
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
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- Hazard statements
- H413
Chemistry & industry
Suppliers1 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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