3-Methylbenzo[b]thiophene-2-carbonitrile - CAS 3216-49-7
Catalog: |
BB046793 |
Product Name: |
3-Methylbenzo[b]thiophene-2-carbonitrile |
CAS: |
3216-49-7 |
Synonyms: |
NSC108923; Benzo[b]thiophene-2-carbonitrile, 3-methyl-; 2-Cyano-3-Methylbenzothiophene |
IUPAC Name: | 3-methyl-1-benzothiophene-2-carbonitrile |
Description: | 3-Methylbenzo[b]thiophene-2-carbonitrile (CAS# 3216-49-7 ) is a useful research chemical. |
Molecular Weight: | 173.24 |
Molecular Formula: | C10H7NS |
Canonical SMILES: | CC1=C(SC2=CC=CC=C12)C#N |
InChI: | InChI=1S/C10H7NS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-5H,1H3 |
InChI Key: | LYZMXDSIWAPCLH-UHFFFAOYSA-N |
Boiling Point: | 328.5±22.0 °C (Predicted) |
Purity: | 95 % |
Density: | 1.23±0.1 g/cm3 (Predicted) |
Complexity: | 217 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 173.0299204 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 173.0299204 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 52 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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