3-Fluoro-5-methylbenzoic Acid - CAS 518070-19-4
Catalog: |
BB027609 |
Product Name: |
3-Fluoro-5-methylbenzoic Acid |
CAS: |
518070-19-4 |
Synonyms: |
3-fluoro-5-methylbenzoic acid; 3-fluoro-5-methylbenzoic acid |
IUPAC Name: | 3-fluoro-5-methylbenzoic acid |
Description: | 3-Fluoro-5-methylbenzoic Acid (CAS# 518070-19-4) is an intermediate used to prepare five-membered heterocyclic compound as mGluR5 receptor antagonists. |
Molecular Weight: | 154.14 |
Molecular Formula: | C8H7FO2 |
Canonical SMILES: | CC1=CC(=CC(=C1)C(=O)O)F |
InChI: | InChI=1S/C8H7FO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H,10,11) |
InChI Key: | XPUFVYIUPYNLPD-UHFFFAOYSA-N |
Boiling Point: | 332.7 °C at 760 mmHg |
Density: | 1.373 g/cm3 |
MDL: | MFCD03094313 |
LogP: | 1.83230 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021110081-A1 | Substituted pyrazolo[1,5-a]pyrimidine amino acid derivative and use thereof | 20191204 |
CN-112441907-A | Method for co-producing mono-substituted methyl benzoic acid and mono-substituted phthalic acid | 20190830 |
WO-2020198537-A1 | Modulators of mas-related g-protein receptor x4 and related products and methods | 20190328 |
US-2021032213-A1 | Modulators of mas-related g-protein receptor x4 and related products and methods | 20190328 |
WO-2020021064-A1 | Substituted quinazolinone derivatives and their use as positive allosteric modulators of mglur4 | 20180726 |
Complexity: | 158 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 154.04300762 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 154.04300762 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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