methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate - ≥97% , CAS No.1396007-85-4

CAS: 1396007-85-4 Cat. No.: M637619 Molecular Weight: 302.2 EC Number: 899-244-6 PubChem CID: 71264507

GRADE & PURITY ≥97%

Synonyms

METHYL 1-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL)CYCLOPROPANECARBOXYLATE | methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate | 1-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-cyclopropane

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

METHYL 1-(4-(4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOXABOROLAN-2-YL)PHENYL)CYCLOPROPANECARBOXYLATE | methyl 1-[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate | 1-[4-(4, 4, 5, 5-Tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-phenyl]-cyclopropane

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3(CC3)C(=O)OC
• IUPAC Name: methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate
• InChIKey: XQQDYMOXTLWTIM-UHFFFAOYSA-N
• INCHI: 1S/C17H23BO4/c1-15(2)16(3,4)22-18(21-15)13-8-6-12(7-9-13)17(10-11-17)14(19)20-5/h6-9H,10-11H2,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3(CC3)C(=O)OC
• PubChem CID: 71264507
• Molecular Weight: 302.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Cyclopropanecarboxylic acids and derivatives Methyl esters Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Monocarboxylic acids and derivatives Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Cyclopropanecarboxylic acid or derivatives - Boronic acid ester - 1,3,2-dioxaborolane - Methyl ester - Boronic acid derivative - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic metalloid moeity - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Molecular Weight: 302.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 302.169 Da
• Monoisotopic Mass: 302.169 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 432.000
• 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

XLogP3