4-cyclopentyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide

Iupac Name：oxalic acid

CAS No.：144-62-7

Molecular Weight：90.03

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1. Names and Identifiers

1.1 Name: 4-cyclopentyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide
1.2 Synonyms: 1,3-propanediol, 2-cyclopentyl-2-(hydroxymethyl)-, cyclic phosphate (1:1) 2,6,7-trioxa-1-phosphabicyclo(2.2.2)octan-1-one, 4-cyclopentyl- 2-cyclopentyl-2-(hydroxymethyl)-1,3-propanediol, cyclic phosphate (1:1) 4-cyclopentyl-2,6,7-trioxa-1 4-cyclopentyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octan-1-one AC1MHHPD brn 2266682 DTXSID30217907

1.3 CAS No.: 144-62-7

1.4 CID: 971

1.5 Molecular Formula: C₂₁H₂₄CL₂N₂O₅ (isomer)

1.6 Inchi: InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)

1.7 InChkey: MUBZPKHOEPUJKR-UHFFFAOYSA-N

1.8 Canonical Smiles: C(=O)(C(=O)O)O

1.9 Isomers Smiles: C(=O)(C(=O)O)O

2. 3D Conformer

3. Properties

3.1 Density: 0.879

3.2 Melting Point: 189.5 °C (dec.)(lit.)

3.3 Boiling Point: 263.7°C at 760 mmHg

3.4 Vapour: <0.01 mm Hg ( 20 °C)

3.5 Refractive Index: 1.4261 (estimate)

4. Safety and Handling

4.1 Risk Statements: 21/22-63-34-41

4.2 Safety Statements: 24/25-23-36/37/39-27-26-39-37-36-36/37

4.3 HazardClass: 8

4.3 Hazard Note: H302 + H312; H318

4.4 PackingGroup: III

4.5 Transport: UN 3261 8/PG 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Computational chemical data

Molecular Weight：90.03g/mol
Molecular Formula：C_₂₁H_₂₄CL_₂N_₂O_₅
Compound Is Canonicalized：True
Exact Mass：89.995
Monoisotopic Mass：89.995
Complexity：71.5
Rotatable Bond Count：1
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：74.6A^2
Heavy Atom Count：6
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint： AAADcQBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAACAAAAAAAgAAACAAAAgAI AACQCAIAAAAAAAAAAABAAAABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==

7. Similar Structures Products

8. Question & Answer

Why is oxalic acid more acidic than benzoic acid? Aug 28 2021
I came across this fact while reading my book and was confused. Looking at the structures, I had the intuition that benzoic acid would be more acidic as the conjugate base formed will resonate all over the benzene ring. Why does this happen?

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