4-Carboxy-2-fluorophenylboronic Acid Pinacol Ester - CAS 1050423-87-4
Catalog: |
BB001543 |
Product Name: |
4-Carboxy-2-fluorophenylboronic Acid Pinacol Ester |
CAS: |
1050423-87-4 |
Synonyms: |
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid; 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid |
IUPAC Name: | 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid |
Description: | 4-Carboxy-2-fluorophenylboronic Acid Pinacol Ester (CAS# 1050423-87-4) is a useful research chemical. |
Molecular Weight: | 266.07 |
Molecular Formula: | C13H16FO4B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(=O)O)F |
InChI: | InChI=1S/C13H16BFO4/c1-12(2)13(3,4)19-14(18-12)9-6-5-8(11(16)17)7-10(9)15/h5-7H,1-4H3,(H,16,17) |
InChI Key: | JSQNZNXVVRPGTD-UHFFFAOYSA-N |
Melting Point: | 199-204 °C |
Flash Point: | Not applicable |
Purity: | 97 % |
MDL: | MFCD12756466 |
LogP: | 1.82310 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021008441-A1 | Btk inhibitor containing 5-azaspiroheptane | 20190712 |
CN-112209934-A | BTK inhibitors containing azaspiroheptanes | 20190712 |
WO-2020201041-A2 | Glucose sensitive insulin derivatives | 20190329 |
TW-202102253-A | Glucose sensitive insulin derivatives | 20190329 |
TW-I717245-B | Glucose sensitive insulin derivatives | 20190329 |
Complexity: | 356 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 266.1125673 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 266.1125673 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 55.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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