2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol 1-oxide

Catalog Number	ACM5301780-2
CAS	5301-78-0
Structure
Synonyms	4-(Hydroxymethyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide
IUPAC Name	(1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octan-4-yl)methanol
Molecular Weight	180.10
Molecular Formula	C5H9O5P
InChI	YASRHLDAFCMIPB-UHFFFAOYSA-N
InChI Key	InChI=1S/C5H9O5P/c6-1-5-2-8-11(7,9-3-5)10-4-5/h6H,1-4H2
Boiling Point	271 °C
Melting Point	209-212 °C
Flash Point	118 °C
Purity	98%+
Density	1.53 g/cm3
Appearance	Solid
Isomeric SMILES	C1C2(COP(=O)(O1)OC2)CO
pKa	13.70±0.10(Predicted)

Q&A

What is the Exact Mass of 4-(Hydroxymethyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide?

The Exact Mass is 180.01876038

What is the Canonical SMILES for 4-(Hydroxymethyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide?

The Canonical SMILES is C1C2(COP(=O)(O1)OC2)CO

What is the CAS number for 4-(Hydroxymethyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide?

The CAS number is 5301-78-0

How many Heavy Atoms are present in 4-(Hydroxymethyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide?

There are 11 Heavy Atoms present.

What is the IUPAC Name of 4-(Hydroxymethyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide?

The IUPAC Name is (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol

What is the Molecular Weight of 4-(Hydroxymethyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide?

The Molecular Weight is 180.10g/mol

How many Hydrogen Bond Donors are present in 4-(Hydroxymethyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide?

There is 1 Hydrogen Bond Donor present.

Is there a Defined Atom Stereocenter Count in 4-(Hydroxymethyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide?

No, there is no Defined Atom Stereocenter Count.

What is the XLogP3 value for 4-(Hydroxymethyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide?

The XLogP3 value is -1.5