1,3-Benzodioxole-5-boronic Acid Pinacol Ester - CAS 94838-82-1
Catalog: |
BB041563 |
Product Name: |
1,3-Benzodioxole-5-boronic Acid Pinacol Ester |
CAS: |
94838-82-1 |
Synonyms: |
2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane |
IUPAC Name: | 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane |
Description: | 1,3-Benzodioxole-5-boronic Acid Pinacol Ester (CAS# 94838-82-1) is a useful research chemical. |
Molecular Weight: | 248.08 |
Molecular Formula: | C13H17O4B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OCO3 |
InChI: | InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10/h5-7H,8H2,1-4H3 |
InChI Key: | OZPPRBAFKGOJLZ-UHFFFAOYSA-N |
Boiling Point: | 337.1 ℃ at 760 mmHg |
Flash Point: | Not applicable |
Density: | 1.15 g/cm3 |
Storage: | Inert atmosphere, 2-8 ℃ |
LogP: | 1.71450 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020121261-A1 | 3,3-difluoroallylamines or salts thereof and pharmaceutical compositions comprising the same | 20181214 |
US-2020223827-A1 | 3,3-difluoroallylamines or salts thereof and pharmaceutical compositions comprising the same | 20181214 |
CN-113330001-A | 3, 3-difluoroallylamine or salt thereof and pharmaceutical composition containing same | 20181214 |
EP-3894398-A1 | 3,3-difluoroallylamines or salts thereof and pharmaceutical compositions comprising the same | 20181214 |
KR-20200073499-A | Novel 3,3-difluoroallylamine derivatives or its salt and pharmaceutical compositions comprising the same | 20181214 |
Complexity: | 315 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 248.1219892 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 248.1219892 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 36.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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