3-Acetylbenzoic acid - CAS 586-42-5
Catalog: |
BB030112 |
Product Name: |
3-Acetylbenzoic acid |
CAS: |
586-42-5 |
Synonyms: |
3-acetylbenzoic acid |
IUPAC Name: | 3-acetylbenzoic acid |
Description: | 3-Acetylbenzoic acid (CAS# 586-42-5) is a useful research chemical. |
Molecular Weight: | 164.16 |
Molecular Formula: | C9H8O3 |
Canonical SMILES: | CC(=O)C1=CC(=CC=C1)C(=O)O |
InChI: | InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12) |
InChI Key: | CHZPJUSFUDUEMZ-UHFFFAOYSA-N |
Boiling Point: | 342.8 ℃ at 760 mmHg |
Melting Point: | 169-171 ℃ |
Purity: | 95 % |
Density: | 1.229 g/cm3 |
Appearance: | White to light brown crystalline powder |
MDL: | MFCD00045847 |
LogP: | 1.58740 |
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 |
CN-111254457-A | Electrochemical synthesis method of aromatic carboxylic acid and alkyl carboxylic acid | 20200331 |
CN-111254457-B | Electrochemical synthesis method of aromatic carboxylic acid and alkyl carboxylic acid | 20200331 |
WO-2021155316-A1 | Compounds and uses thereof | 20200129 |
WO-2021143924-A1 | Boric acid derivative | 20200119 |
WO-2021111185-A1 | Compositions and methods related to molecular conjugation | 20191202 |
PMID | Publication Date | Title | Journal |
21587832 | 20100605 | 3-Acetyl-benzoic acid | Acta crystallographica. Section E, Structure reports online |
Complexity: | 198 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 164.047344113 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 164.047344113 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 54.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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