3-(Phenylthio)acrylic acid, mixture of cis and trans - CAS 63413-91-2
Catalog: |
BB032131 |
Product Name: |
3-(Phenylthio)acrylic acid, mixture of cis and trans |
CAS: |
63413-91-2 |
Synonyms: |
(E)-3-phenylsulfanylprop-2-enoic acid |
IUPAC Name: | (E)-3-phenylsulfanylprop-2-enoic acid |
Description: | 3-(Phenylthio)acrylic acid, mixture of cis and trans (CAS# 63413-91-2) is a useful research chemical. |
Molecular Weight: | 180.22 |
Molecular Formula: | C9H8O2S |
Canonical SMILES: | C1=CC=C(C=C1)SC=CC(=O)O |
InChI: | InChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ |
InChI Key: | QCLSYKCZWZYPIX-VOTSOKGWSA-N |
Boiling Point: | 329.4 °C at 760 mmHg |
Melting Point: | 102-106 °C (lit.) |
Purity: | 95 % |
Density: | 1.27 g/cm3 |
Appearance: | White to beige solid |
MDL: | MFCD00075084 |
LogP: | 2.37700 |
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-108219702-B | Acrylic acid pressure-sensitive adhesive protection film | 20180102 |
EP-3411361-B1 | Nrf2 activating compounds and uses thereof | 20160203 |
EP-3233944-A1 | Particles for electrophoretic displays | 20141219 |
EP-3233944-B1 | Particles for electrophoretic displays | 20141219 |
EP-3234042-A1 | Particles for electrophoretic displays | 20141219 |
Complexity: | 171 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 180.02450067 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.02450067 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 62.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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