Oxetane-3-carboxylic acid - ≥95% , CAS No.114012-41-8

CAS: 114012-41-8 Cat. No.: O166062 Molecular Weight: 102.09 EC Number: 806-037-6

GRADE & PURITY ≥95%

Synonyms

UWOTZNQZPLAURK-UHFFFAOYSA-N | A803122 | J-523856 | PB18896 | C4H6O3 | DS-13774 | Oxetane-3-carboxylc acd | F0001-0281 | FT-0684529 | AM84264 | 3-OXETANECARBOXYLIC ACID | Oxetane-3-carboxylicacid | AKOS006282957 | SCHEMBL695096 | 3-Oxetanecarboxylicacid |

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Oxetane-3-carboxylic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.

Specifications

Synonyms

UWOTZNQZPLAURK-UHFFFAOYSA-N | A803122 | J-523856 | PB18896 | C4H6O3 | DS-13774 | Oxetane-3-carboxylc acd | F0001-0281 | FT-0684529 | AM84264 | 3-OXETANECARBOXYLIC ACID | Oxetane-3-carboxylicacid | AKOS006282957 | SCHEMBL695096 | 3-Oxetanecarboxylicacid |

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488199752
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199752
• Canonical Smiles: C1C(CO1)C(=O)O
• IUPAC Name: oxetane-3-carboxylic acid
• InChIKey: UWOTZNQZPLAURK-UHFFFAOYSA-N
• INCHI: 1S/C4H6O3/c5-4(6)3-1-7-2-3/h3H,1-2H2,(H,5,6)
• Isomeric SMILES: C1C(CO1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 102.09
• Reaxy-Rn: 13501180
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13501180&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxetanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxetanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxetanes
• Alternative Parents: Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxetane - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxetanes. These are compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Slightly soluble in water
• Sensitivity: Air ,Moisture sensitive
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 244°
• Molecular Weight: 102.090 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 102.032 Da
• Monoisotopic Mass: 102.032 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 84.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1