4-Ethylbenzoic acid - CAS 619-64-7
Catalog: |
BB031353 |
Product Name: |
4-Ethylbenzoic acid |
CAS: |
619-64-7 |
Synonyms: |
4-ethylbenzoic acid |
IUPAC Name: | 4-ethylbenzoic acid |
Description: | 4-Ethylbenzoic acid (CAS# 619-64-7) is a useful research chemical compound. |
Molecular Weight: | 150.17 |
Molecular Formula: | C9H10O2 |
Canonical SMILES: | CCC1=CC=C(C=C1)C(=O)O |
InChI: | InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11) |
InChI Key: | ZQVKTHRQIXSMGY-UHFFFAOYSA-N |
Boiling Point: | 270.3 °C / 760 mmHg |
Melting Point: | 112 - 113 °C |
Purity: | 95 % |
Density: | ~ 0.9961 g/cm3 (20 °C) |
Appearance: | Solid |
Storage: | Sealed in dry. Room temperature. |
MDL: | MFCD00002570 |
LogP: | 1.94720 |
GHS Hazard Statement: | H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22582921 | 20120601 | Ruthenium(II)-catalyzed synthesis of hydroxylated arenes with ester as an effective directing group | Organic letters |
22412413 | 20120301 | catena-Poly[[(μ-3-hy-droxy-benzoato-κO,O:O)(μ-3-hy-droxy-benzoato-κO,O:O)(isonicotinamide-κN)-lead(II)] monohydrate] | Acta crystallographica. Section E, Structure reports online |
22090843 | 20110801 | catena-Poly[[[bis-(4-ethyl-benzoato-κO,O')lead(II)]-μ-nicotinamide-κN:O] monohydrate] | Acta crystallographica. Section E, Structure reports online |
21754663 | 20110601 | Diaqua-bis-(N,N'-diethyl-nicotinamide-κN)bis-(4-ethyl-benzoato-κO)copper(II) | Acta crystallographica. Section E, Structure reports online |
21754332 | 20110501 | Diaqua-bis-(N,N-diethyl-nicotinamide-κN)bis-(4-ethyl-benzoato-κO)cobalt(II) | Acta crystallographica. Section E, Structure reports online |
Complexity: | 135 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 150.068079557 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 150.068079557 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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