Pentaerythritol phosphite

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Basic information

CAS: 873-93-8
Standard SMILES: OCC12COP(OC1)OC2
InChIKey: YEWBOZCFGXOUQW-UHFFFAOYSA-N
Molecular formula: C5H9O4P
Average molar mass: 164.1 g/mol
Monoisotopic mass: 164.02384576

Names & identifiers

Preferred name: Pentaerythritol phosphite
IUPAC: 2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-4-ylmethanol

Names & synonyms

2,6,7-Trioxa-1-phosphabicyclo(2.2.2)octane-4-methanol873-93-8DTXSID10236277pentaerythritol phosphiteRefChem:1094463DTXCID10158768BRN 09703824-Hydroxymethyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octaneSCHEMBL39079YEWBOZCFGXOUQW-UHFFFAOYSA-NHYDROXYMETHYLBICYCLIC PHOSPHITEAKOS006281478

Show more names

2,6,7-trioxa-1-phosphabicyclo-[2,2,2]octane-4-methanol(2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octan-4-yl)methanol4-hydroxymethyl-1-phospha-2,6,7-trioxabicyclo[2,2,2]octane

Database identifiers

CAS: 873-93-8
PubChem CID: 200183
DTXSID: DTXSID10236277
Nikkaji: J2.041.026D

Properties

Computed structural properties

XLogP: -0.9
Topological polar surface area: 47.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 118

Related reactions

4 records

New reaction record

HRID 283389As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 951566As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1077115As reactantuspto-grants-1976_05

HRID 1077116As reactantuspto-grants-1976_05

Compound notes

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