4-Chloro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole - CAS 1430057-83-2
Catalog: |
BB070028 |
Product Name: |
4-Chloro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole |
CAS: |
1430057-83-2 |
Synonyms: |
4-Chloro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole |
IUPAC Name: | 4-chloro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole |
Description: | 4-Chloro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is used in synthetic preparations of chlorinating reagents such as CFBSA and CBMG or "Palau'chlor". |
Molecular Weight: | 242.51 |
Molecular Formula: | C10H16BClN2O2 |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=C(C=NN2C)Cl |
InChI: | InChI=1S/C10H16BClN2O2/c1-9(2)10(3,4)16-11(15-9)8-7(12)6-13-14(8)5/h6H,1-5H3 |
InChI Key: | CAGNCZDZKPUJSZ-UHFFFAOYSA-N |
References: | Rodriguez, R., et al. J. Am. Chem. Soc., 136, 6908 (2014); Lu, Z., et al. Chem. Commun., 51, 14852 (2015). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 272 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 242.0993356 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 242.0993356 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 36.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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