4-(Bromomethyl)-3-methoxybenzoic Acid - CAS 118684-13-2
Catalog: |
BB071358 |
Product Name: |
4-(Bromomethyl)-3-methoxybenzoic Acid |
CAS: |
118684-13-2 |
Synonyms: |
4-(bromomethyl)-3-methoxybenzoic acid; 4-BROMOMETHYL-3-METHOXY-BENZOIC ACID; 4-Bromomethyl-3-methoxybenzoic acid; 4-(bromomethyl)-3-methoxy-benzoic Acid; 4-(bromomethyl)-3-methoxybenzoicacid |
IUPAC Name: | 4-(bromomethyl)-3-methoxybenzoic acid |
Molecular Weight: | 245.07 |
Molecular Formula: | C9H9BrO3 |
Canonical SMILES: | COC1=C(C=CC(=C1)C(=O)O)CBr |
InChI: | InChI=1S/C9H9BrO3/c1-13-8-4-6(9(11)12)2-3-7(8)5-10/h2-4H,5H2,1H3,(H,11,12) |
InChI Key: | ABXLSFUGXBXGAW-UHFFFAOYSA-N |
References: | Backes, Bradley J., et al. Bioorg. & Med. Chem. Let., 17(1), 40-44 (2007). |
Complexity: | 184 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 243.97351 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 243.97351 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 46.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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