| CAS Number | 75444-80-3 |
| Catalog Number | AG008Q3C(AGN-PC-0NJOPN) |
| Chemical Name | 2-(Benzo[b]thiophen-2-yl)acetonitrile |
| IUPAC Name | 2-(1-benzothiophen-2-yl)acetonitrile |
| InChI | InChI=1S/C10H7NS/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7H,5H2 |
| InChI Key | SPJJYCYYBXUZCP-UHFFFAOYSA-N |
| MDL Number | MFCD12403407 |
| Molecular Formula | C10H7NS |
| Molecular Weight | 173.2343 |
| SMILES | N#CCC1SC2=C(C=CC=C2)C=1 |
| Synonyms | 75444-80-3,
Benzo[b]thiophene-2-acetonitrile,
2-(1-benzothiophen-2-yl)acetonitrile,
2-(benzo[b]thiophen-2-yl)acetonitrile,
3-Benzothiopheneacetonitrile,
SCHEMBL274427,
benzo[b]thiophen-2-acetonitrile,
CTK2G9005,
DTXSID10505031,
SPJJYCYYBXUZCP-UHFFFAOYSA-N,
benzo[b]thiophen-2-yl-acetonitrile,
(1-Benzothiophen-2-yl)acetonitrile,
ZINC39256759,
AKOS022638745,
FT-0762328,
Z2218555834,
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| Complexity | 205 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 173.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 173.233g/mol |
| Monoisotopic Mass | 173.03g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 52A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number