3-Iodo-4-methylbenzonitrile - CAS 42872-79-7
Catalog: |
BB025267 |
Product Name: |
3-Iodo-4-methylbenzonitrile |
CAS: |
42872-79-7 |
Synonyms: |
3-iodo-4-methylbenzonitrile |
IUPAC Name: | 3-iodo-4-methylbenzonitrile |
Description: | 3-Iodo-4-methylbenzonitrile (CAS# 42872-79-7) is a useful research chemical. |
Molecular Weight: | 243.04 |
Molecular Formula: | C8H6IN |
Canonical SMILES: | CC1=C(C=C(C=C1)C#N)I |
InChI: | InChI=1S/C8H6IN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3 |
InChI Key: | YGXPQBKQVKASBM-UHFFFAOYSA-N |
Boiling Point: | 289.306 °C at 760 mmHg |
Density: | 1.789 g/cm3 |
Appearance: | White to brown solid |
MDL: | MFCD06797817 |
LogP: | 2.47128 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020108720-A1 | Novel tetrazine compounds for in vivo imaging | 20181130 |
US-2020308122-A1 | Novel non-systemic tgr5 agonists | 20160701 |
WO-2017122649-A1 | Fluorine atom-containing compound and use thereof | 20160114 |
JP-2015093831-A | Aldosterone synthase inhibitor | 20131108 |
JP-2015093832-A | Radioactive halogen-labeled compound or a salt thereof, and medicament containing the same | 20131108 |
Complexity: | 158 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 242.95450 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 242.95450 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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