1-Allyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole - ≥97% , CAS No.1000801-78-4

CAS: 1000801-78-4 Cat. No.: A586078 Molecular Weight: 234.11 EC Number: 170-011-4

GRADE & PURITY ≥97%

Synonyms

(1-Allyl-1H-pyrazol-4-yl)boronic acid pinacol ester | 1-Allyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | 1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole | DTXSID30729131 | SB12176 | AKOS016002972 | F2147-6967 | 1H-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

(1-Allyl-1H-pyrazol-4-yl)boronic acid pinacol ester | 1-Allyl-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1H-pyrazole | 1-prop-2-enyl-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)pyrazole | DTXSID30729131 | SB12176 | AKOS016002972 | F2147-6967 | 1H-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

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=CN(N=C2)CC=C
• IUPAC Name: 1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• InChIKey: RHFBKZWRCYFZMG-UHFFFAOYSA-N
• INCHI: 1S/C12H19BN2O2/c1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h6,8-9H,1,7H2,2-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC=C
• Molecular Weight: 234.11
• Reaxy-Rn: 15653964
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15653964&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Boronic acid derivatives
      • Subclass Boronic acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Boronic acid derivatives
• Subclass: Boronic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Boronic acid esters
• Alternative Parents: Pyrazoles Heteroaromatic compounds Dioxaborolanes Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Azole - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Pyrazole - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as boronic acid esters. These are compounds comprising the boronic acid ester functional group RN(X)OR' (R,R'=alkyl, aryl; X= any O, N, Hal residue).
• 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

• Boil Point(°C): 335.7±25.0 °C
• Molecular Weight: 234.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 234.154 Da
• Monoisotopic Mass: 234.154 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 291.000
• 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

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