3-Bromo-5-methylbenzoic Acid - CAS 58530-13-5
Catalog: |
BB030064 |
Product Name: |
3-Bromo-5-methylbenzoic Acid |
CAS: |
58530-13-5 |
Synonyms: |
3-bromo-5-methylbenzoic acid; 3-bromo-5-methylbenzoic acid |
IUPAC Name: | 3-bromo-5-methylbenzoic acid |
Description: | 3-Bromo-5-methylbenzoic Acid (CAS# 58530-13-5) is an intermediate used to synthesize quinoline amide derivatives as novel VEGFR-2 inhibitors. |
Molecular Weight: | 215.04 |
Molecular Formula: | C8H7BrO2 |
Canonical SMILES: | CC1=CC(=CC(=C1)C(=O)O)Br |
InChI: | InChI=1S/C8H7BrO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H,10,11) |
InChI Key: | NWOMVQDBDBUANF-UHFFFAOYSA-N |
Boiling Point: | 320.3 °C at 760 mmHg |
Density: | 1.599 g/cm3 |
MDL: | MFCD02684926 |
LogP: | 2.45570 |
GHS Hazard Statement: | H301 (95%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P273, P301+P310, P321, P330, P391, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
WO-2021155316-A1 | Compounds and uses thereof | 20200129 |
CN-112441907-A | Method for co-producing mono-substituted methyl benzoic acid and mono-substituted phthalic acid | 20190830 |
WO-2021000925-A1 | PYRROLO [2, 3-b] PYRAZINES AS HPK1 INHIBITOR AND THE USE THEREOF | 20190704 |
WO-2020239999-A1 | SMALL MOLECULE INHIBITORS OF NF-kB INDUCING KINASE | 20190531 |
US-2021300918-A1 | SMALL MOLECULE INHIBITORS OF NF-kB INDUCING KINASE | 20190531 |
Complexity: | 158 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 213.96294 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 213.96294 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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