3-Bromo-5-ethoxy-4-isobutoxybenzoic acid - CAS 838264-00-9
Catalog: |
BB048815 |
Product Name: |
3-Bromo-5-ethoxy-4-isobutoxybenzoic acid |
CAS: |
838264-00-9 |
Synonyms: |
Benzoic acid, 3-bromo-5-ethoxy-4-(2-methylpropoxy)- |
IUPAC Name: | 3-bromo-5-ethoxy-4-(2-methylpropoxy)benzoic acid |
Description: | 3-Bromo-5-ethoxy-4-isobutoxybenzoic acid (CAS# 838264-00-9 ) is a useful research chemical. |
Molecular Weight: | 317.17 |
Molecular Formula: | C13H17BrO4 |
Canonical SMILES: | CCOC1=C(C(=CC(=C1)C(=O)O)Br)OCC(C)C |
InChI: | InChI=1S/C13H17BrO4/c1-4-17-11-6-9(13(15)16)5-10(14)12(11)18-7-8(2)3/h5-6,8H,4,7H2,1-3H3,(H,15,16) |
InChI Key: | CARBXQOFVILFDV-UHFFFAOYSA-N |
Boiling Point: | 385.8±42.0 °C at 760 mmHg |
Purity: | ≥ 95 % |
Density: | 1.4±0.1 g/cm3 |
Complexity: | 270 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 316.03102 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 316.03102 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 55.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.8 |
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