3-(3-Thienyl)benzonitrile - CAS 870703-81-4
Catalog: |
BB038208 |
Product Name: |
3-(3-Thienyl)benzonitrile |
CAS: |
870703-81-4 |
Synonyms: |
3-thiophen-3-ylbenzonitrile |
IUPAC Name: | 3-thiophen-3-ylbenzonitrile |
Description: | 3-(3-Thienyl)benzonitrile (CAS# 870703-81-4 ) is a useful research chemical. |
Molecular Weight: | 185.24 |
Molecular Formula: | C11H7NS |
Canonical SMILES: | C1=CC(=CC(=C1)C2=CSC=C2)C#N |
InChI: | InChI=1S/C11H7NS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-6,8H |
InChI Key: | MKZPBPRNMKZQIT-UHFFFAOYSA-N |
Boiling Point: | 297.7 °C at 760 mmHg |
Density: | 1.23 g/cm3 |
LogP: | 3.28678 |
GHS Hazard Statement: | H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
EP-2097387-A2 | Heterocyclic aspartyl protease inhibitors | 20070223 |
WO-2008103351-A2 | Heterocyclic aspartyl protease inhibitors | 20070223 |
EP-1940828-B1 | Heterocyclic aspartyl protease inhibitors | 20051027 |
KR-20060134283-A | Memory Device Using Polylthiophene Derivative Polymer | 20050622 |
EP-1896032-B1 | The preparation and use of compounds as protease inhibitors | 20050614 |
Complexity: | 217 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 185.02992040 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 185.02992040 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 52 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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