| CAS Number | 134690-40-7 |
| Catalog Number | AG00706M(AGN-PC-0WCK6H) |
| Chemical Name | Benzenamine, 3-ethynyl-4-methyl- (9CI) |
| IUPAC Name | 3-ethynyl-4-methylaniline |
| InChI | InChI=1S/C9H9N/c1-3-8-6-9(10)5-4-7(8)2/h1,4-6H,10H2,2H3 |
| InChI Key | PWLCLSPCHRYXHK-UHFFFAOYSA-N |
| MDL Number | MFCD11656005 |
| Molecular Formula | C9H9N |
| Molecular Weight | 131.1745 |
| SMILES | NC1=CC=C(C)C(C#C)=C1 |
| Synonyms | 134690-40-7,
2-Ethynyl-4-aminotoluene,
3-ethynyl-4-methylaniline,
Benzenamine, 3-ethynyl-4-methyl- (9CI),
ACMC-20mvgk,
SCHEMBL2807960,
3-Ethynyl-4-methyl-benzenamine,
3-Ethynyl-4-methyl-phenylamine,
5-Amino-2-methylphenylacetylene,
3-ethynyl-4-methyl-phenyl amine,
CTK0G9974,
DTXSID80631311,
PWLCLSPCHRYXHK-UHFFFAOYSA-N,
MFCD11656005,
ZINC36533538,
AKOS006344299,
FT-0668053,
A1-00553,
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| Complexity | 153 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 131.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 131.178g/mol |
| Monoisotopic Mass | 131.073g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 26A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number