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Home> Encyclopedia >   /  Organic Intermediate  /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Organic Intermediates  /  Syntheses Material Intermediates
3-Oxocyclobutanecarboxylic acid structure
3-Oxocyclobutanecarboxylic acid structure

3-Oxocyclobutanecarboxylic acid

Iupac Name:3-oxocyclobutane-1-carboxylic acid
CAS No.:23761-23-1
Molecular Weight:114.1
1. Names and Identifiers
1.1 Name
3-Oxocyclobutanecarboxylic acid
1.2 Synonyms

(3-oxocyclobutyl)carboxylic acid 3-Oxocyclobutanecarboxyli... 3-OXO-CYCLOBUTANECARBOXYLIC ACID 3-oxocyclobutanecarboxylic acid(SALTDATA: FREE) 3-Oxycyclobutanecarboxylic acid IFLAB-BB F2124-0041

1.3 CAS No.
23761-23-1
1.4 CID
4913358
1.5 Molecular Formula
C5H6O3 (isomer)
1.6 Inchi
InChI=1S/C5H6O3/c6-4-1-3(2-4)5(7)8/h3H,1-2H2,(H,7,8)
1.7 InChkey
IENOFRJPUPTEMI-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C(CC1=O)C(=O)O
1.9 Isomers Smiles
C1C(CC1=O)C(=O)O
2. Properties
3.1 Density
1.431
3.1 Melting point
147°C
3.1 Boiling point
296℃
3.1 Refractive index
1.531
3.1 Flash Point
147℃
3.1 Vapour pressure
0.000345mmHg at 25°C
3.1 Precise Quality
114.03200
3.1 PSA
54.37000
3.1 logP
0.05010
3.1 Appearance
White to Almost white powder to crystal
3.2 Chemical Properties
White solid
3.3 Color/Form
White to Yellow Solid
3.4 pKa
4.35±0.20(Predicted)
3.5 Water Solubility
Slightly soluble in water.
3.6 StorageTemp
Room temperature.
3. Use and Manufacturing
4.1 Storage
Ambient temperatures.
4. Safety and Handling
5.1 Risk Statements
22
5.1 Specification

?3-Oxocyclobutanecarboxylic acid , its cas register number is 23761-23-1. It also can be called?(3-Oxocyclobutyl)carboxylic acid ; 3-Oxo-cyclobutanecarboxylic acid .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H318 Causes serious eye damage

H335 May cause respiratory irritation

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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

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/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Usage
Useful intermediate for pharmaceutical, organic synthesis and organic light-emitting diode(OLED).
9. Computational chemical data
  • Molecular Weight:114.1g/mol
  • Molecular Formula:C5H6O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.8
  • Exact Mass:114.031694049
  • Monoisotopic Mass:114.031694049
  • Complexity:131
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:54.4
  • Heavy Atom Count:8
  • 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
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