4-(Ethylthio)benzoic acid - CAS 13205-49-7
Catalog: |
BB007533 |
Product Name: |
4-(Ethylthio)benzoic acid |
CAS: |
13205-49-7 |
Synonyms: |
4-ethylsulfanylbenzoic acid |
IUPAC Name: | 4-ethylsulfanylbenzoic acid |
Description: | 4-(Ethylthio)benzoic acid (CAS# 13205-49-7) is a useful research chemical. |
Molecular Weight: | 182.24 |
Molecular Formula: | C9H10O2S |
Canonical SMILES: | CCSC1=CC=C(C=C1)C(=O)O |
InChI: | InChI=1S/C9H10O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11) |
InChI Key: | LDYCQBKCUOVGDA-UHFFFAOYSA-N |
Boiling Point: | 329.8 °C at 760 mmHg |
Density: | 1.23 g/cm3 |
Appearance: | White to tan powder or crystals |
MDL: | MFCD00002556 |
LogP: | 2.49680 |
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] |
Precautionary Statement: | P261, P264, P264+P265, P271, 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 |
WO-2021119554-A1 | Compositions and methods for potentiating immune activity | 20191212 |
WO-2020227097-A1 | Kcnt1 inhibitors and methods of use | 20190503 |
TW-201930276-A | Hydroxyisoxazoline and its derivatives | 20171222 |
AU-2017267637-A1 | Piperazinyl methanone NAAA inhibitors | 20160517 |
CA-3023237-A1 | Piperazinyl methanone naaa inhibitors | 20160517 |
Complexity: | 151 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 182.04015073 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 182.04015073 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 62.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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