4-Bromo-2-tert-butylaniline - CAS 850012-44-1
Catalog: |
BB062195 |
Product Name: |
4-Bromo-2-tert-butylaniline |
CAS: |
850012-44-1 |
Synonyms: |
4-Bromo-2-(1,1-dimethylethyl)benzenamine; 4-Bromo-2-(1,1-dimethylethyl)aniline |
IUPAC Name: | 4-bromo-2-tert-butylaniline |
Description: | 4-Bromo-2-tert-butylaniline is an intermediate in the synthesis of 1-(2-tert-Butyl-4-bromophenyl)pyrrolidin-2-one (T135885), which is an intermediate in the preparation of [1,1':3',1'']terphenyl-4-carboxylic acid and esters as ligands modulating retinoic acid receptors (RAR). |
Molecular Weight: | 228.13 |
Molecular Formula: | C10H14BrN |
Canonical SMILES: | CC(C)(C)C1=C(C=CC(=C1)Br)N |
InChI: | InChI=1S/C10H14BrN/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,12H2,1-3H3 |
InChI Key: | MRHVSOBPZBXNEB-UHFFFAOYSA-N |
Solubility: | DMSO (Slightly), Methanol (Slightly) |
Appearance: | Light Yellow Oil |
Storage: | 4°C |
References: | Biadatti, Thibaud, et al. PCT Int. Appl., WO 2006066978 A1 20060629 (2006). |
Complexity: | 150 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 227.03096 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 227.03096 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 26Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.6 |
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