2-Bromo-3,3-dimethylbutanoic Acid - CAS 50364-40-4
Catalog: |
BB061788 |
Product Name: |
2-Bromo-3,3-dimethylbutanoic Acid |
CAS: |
50364-40-4 |
Synonyms: |
(±)-2-Bromo-3,3-dimethylbutanoic Acid; (±)-2-Bromo-3,3-dimethylbutyric Acid; 2-Bromo-2-tert-butyl Acetic Acid; 2-Bromo-3,3-dimethylbutyric Acid; NSC 227913; α-Bromo-tert-butylacetic Acid |
IUPAC Name: | 2-bromo-3,3-dimethylbutanoic acid |
Molecular Weight: | 195.05 |
Molecular Formula: | C6H11O2Br |
Canonical SMILES: | CC(C)(C)C(C(=O)O)Br |
InChI: | InChI=1S/C6H11BrO2/c1-6(2,3)4(7)5(8)9/h4H,1-3H3,(H,8,9) |
InChI Key: | MJLVLHNXEOQASX-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
22349608 | 20120407 | One-pot synthesis of a piperidine-based rigidified DTPA analogue and its bifunctional chelating agent | Organic & biomolecular chemistry |
Complexity: | 115 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 193.99424 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 193.99424 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 37.3Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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