4-tert-Butylbenzyl bromide - CAS 18880-00-7
Catalog: |
BB014548 |
Product Name: |
4-tert-Butylbenzyl bromide |
CAS: |
18880-00-7 |
Synonyms: |
1-(bromomethyl)-4-tert-butylbenzene |
IUPAC Name: | 1-(bromomethyl)-4-tert-butylbenzene |
Description: | 4-tert-Butylbenzyl Bromide was used as a reagent in the organic synthesis of several compounds including that of C(5)-substituted analogs of inhibitor BRP-7. Also used in the preparation of hydroxy-based sphingosine kinase inhibitors. |
Molecular Weight: | 227.14 |
Molecular Formula: | C11H15Br |
Canonical SMILES: | CC(C)(C)C1=CC=C(C=C1)CBr |
InChI: | InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3 |
InChI Key: | QZNQSIHCDAGZIA-UHFFFAOYSA-N |
Boiling Point: | 90-94 °C (1.5 mmHg) |
Melting Point: | 41863 °C |
Purity: | 98 % |
Density: | 1.236 g/cm3 |
Appearance: | Colorless to light yellow liquid |
MDL: | MFCD00000180 |
LogP: | 3.87900 |
GHS Hazard Statement: | H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-113121517-A | Triazole derivative and preparation method and application thereof | 20210224 |
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CN-111620827-A | Novel allyl ether compound containing triazole as well as preparation method and application thereof | 20200605 |
CN-111620827-B | Allyl ether compound containing triazole and preparation method and application thereof | 20200605 |
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PMID | Publication Date | Title | Journal |
17328906 | 20070615 | Use of different types of mesoporous materials as tools for organic synthesis | Journal of colloid and interface science |
17623293 | 20070101 | Partial oxidation of 4-tert-butyltoluene catalyzed by homogeneous cobalt and cerium acetate catalysts in the Br-/H2O2/acetic acid system: insights into selectivity and mechanism | Chemistry (Weinheim an der Bergstrasse, Germany) |
15835937 | 20050426 | Use of a mesoporous material for organic synthesis | Langmuir : the ACS journal of surfaces and colloids |
15378684 | 20041025 | Phase-transfer agents as catalysts for a nucleophilic substitution reaction in microemulsions | Chemistry (Weinheim an der Bergstrasse, Germany) |
15248691 | 20040720 | A nucleophilic substitution reaction performed in different types of self-assembly structures | Langmuir : the ACS journal of surfaces and colloids |
Complexity: | 126 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 226.03571 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 0 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 226.03571 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 0 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.2 |
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