3-Bromo-1-isopropyl-1H-pyrazole-4-carboxylic acid - CAS 1517038-16-2
Catalog: |
BB051020 |
Product Name: |
3-Bromo-1-isopropyl-1H-pyrazole-4-carboxylic acid |
CAS: |
1517038-16-2 |
Synonyms: |
3-bromo-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid; 1H-Pyrazole-4-carboxylic acid, 3-bromo-1-(1-methylethyl)- |
IUPAC Name: | 3-bromo-1-propan-2-ylpyrazole-4-carboxylic acid |
Molecular Weight: | 233.06 |
Molecular Formula: | C7H9BrN2O2 |
Canonical SMILES: | CC(C)N1C=C(C(=N1)Br)C(=O)O |
InChI: | InChI=1S/C7H9BrN2O2/c1-4(2)10-3-5(7(11)12)6(8)9-10/h3-4H,1-2H3,(H,11,12) |
InChI Key: | FHQZDWWXIGFQSR-UHFFFAOYSA-N |
Boiling Point: | 339.5±27.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.7±0.1 g/cm3 |
Appearance: | Powder |
Complexity: | 186 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 231.98474 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 231.98474 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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