1-(Phenylsulfonyl)-1H-indole-3-boronic Acid - CAS 129271-98-3
Catalog: |
BB006976 |
Product Name: |
1-(Phenylsulfonyl)-1H-indole-3-boronic Acid |
CAS: |
129271-98-3 |
Synonyms: |
[1-(benzenesulfonyl)-3-indolyl]boronic acid; [1-(benzenesulfonyl)indol-3-yl]boronic acid |
IUPAC Name: | [1-(benzenesulfonyl)indol-3-yl]boronic acid |
Description: | 1-(Phenylsulfonyl)-3-indolylboronic acid can be used for chemoselective cross-coupling to form carbon-carbon bonds. |
Molecular Weight: | 301.13 |
Molecular Formula: | C14H12NO4SB |
Canonical SMILES: | B(C1=CN(C2=CC=CC=C12)S(=O)(=O)C3=CC=CC=C3)(O)O |
InChI: | InChI=1S/C14H12BNO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10,17-18H |
InChI Key: | YKTZLHLBQGCFQX-UHFFFAOYSA-N |
Boiling Point: | 581.384 °C at 760 mmHg |
Melting Point: | 144 °C (dec.) (lit.) |
Flash Point: | Not applicable |
Purity: | 97 % |
Density: | 1.35 g/cm3 |
Appearance: | Color beige powder |
Storage: | 2-8 °C |
MDL: | MFCD02681892 |
LogP: | 1.63890 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362 |
Signal Word: | Warning |
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Complexity: | 458 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 301.0580092 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 301.0580092 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 87.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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