4-Methoxycarbonylphenylboronic Acid Pinacol Ester - CAS 171364-80-0
Catalog: |
BB012743 |
Product Name: |
4-Methoxycarbonylphenylboronic Acid Pinacol Ester |
CAS: |
171364-80-0 |
Synonyms: |
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid methyl ester; methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate |
IUPAC Name: | methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate |
Description: | 4-Methoxycarbonylphenylboronic acid pinacol ester can be used as a reagent: In Suzuki-Miyaura cross-coupling reaction with aryl halides to form C-C bonds ; For the synthesis of biphenyl derivatives by selective ortho C-H arylation of ketones using Rh catalyst. |
Molecular Weight: | 262.11 |
Molecular Formula: | C14H19O4B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)OC |
InChI: | InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h6-9H,1-5H3 |
InChI Key: | REIZEQZILPXYKS-UHFFFAOYSA-N |
Boiling Point: | 397.7 °C at 760 mmHg |
Melting Point: | 77-81 °C (lit.) |
Flash Point: | Not applicable |
Purity: | 97 % |
Density: | 1.12 g/cm3 |
Appearance: | Off-white powder |
MDL: | MFCD02179438 |
LogP: | 1.77240 |
GHS Hazard Statement: | H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 329 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 262.1376392 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 262.1376392 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 44.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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