3-Bromo-5-cyanobenzoic acid - CAS 453566-14-8
Catalog: |
BB025841 |
Product Name: |
3-Bromo-5-cyanobenzoic acid |
CAS: |
453566-14-8 |
Synonyms: |
3-bromo-5-cyanobenzoic acid |
IUPAC Name: | 3-bromo-5-cyanobenzoic acid |
Description: | 3-Bromo-5-cyanobenzoic acid (CAS# 453566-14-8) is a useful research chemical. |
Molecular Weight: | 226.03 |
Molecular Formula: | C8H4BrNO2 |
Canonical SMILES: | C1=C(C=C(C=C1C(=O)O)Br)C#N |
InChI: | InChI=1S/C8H4BrNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12) |
InChI Key: | QJJKUQVSSJSXLJ-UHFFFAOYSA-N |
Appearance: | White to tan solid |
MDL: | MFCD09261037 |
LogP: | 2.01898 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021155316-A1 | Compounds and uses thereof | 20200129 |
US-2021115053-A1 | Bicyclic heterocycles as fgfr inhibitors | 20191016 |
WO-2021076728-A1 | Bicyclic heterocycles as fgfr inhibitors | 20191016 |
WO-2021050688-A1 | Compounds and uses thereof | 20190910 |
WO-2021013720-A1 | Novel heteroaryl-triazole compounds as pesticides | 20190723 |
Complexity: | 233 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 224.94254 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 224.94254 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 61.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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