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

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
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

6. Computational chemical data
  • Molecular Weight:90.03g/mol
  • Molecular Formula:C21H24CL2N2O5
  • 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==
8. Question & Answer
  • 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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