3-(4-Chlorophenyl)-1-phenylpyrazole-4-propionic acid - CAS 108446-79-3
Catalog: |
BB002264 |
Product Name: |
3-(4-Chlorophenyl)-1-phenylpyrazole-4-propionic acid |
CAS: |
108446-79-3 |
Synonyms: |
3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]propanoic acid |
IUPAC Name: | 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]propanoic acid |
Description: | 3-(4-Chlorophenyl)-1-phenylpyrazole-4-propionic acid (CAS# 108446-79-3) is a useful research chemical. |
Molecular Weight: | 326.78 |
Molecular Formula: | C18H15ClN2O2 |
Canonical SMILES: | C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CCC(=O)O |
InChI: | InChI=1S/C18H15ClN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-7,9-10,12H,8,11H2,(H,22,23) |
InChI Key: | VMLJRLMYIOMLFC-UHFFFAOYSA-N |
Boiling Point: | 532.1 °C at 760 mmHg |
Melting Point: | 153-157 °C |
Purity: | 95 % |
Density: | 1.27 g/cm3 |
LogP: | 4.20990 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]; H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard] |
Precautionary Statement: | P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-4095025-A | 1,3-diaryl-pyrazol-4-acrylic acid and derivatives | 19701207 |
Complexity: | 393 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 326.0822054 |
Formal Charge: | 0 |
Heavy Atom Count: | 23 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 326.0822054 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.9 |
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