| CAS Number | 1017034-89-7 |
| Catalog Number | AG019U0Y |
| Chemical Name | (3-Ethynylphenyl)urea |
| IUPAC Name | (3-ethynylphenyl)urea |
| InChI | InChI=1S/C9H8N2O/c1-2-7-4-3-5-8(6-7)11-9(10)12/h1,3-6H,(H3,10,11,12) |
| InChI Key | JXYKVQKWRHFXCJ-UHFFFAOYSA-N |
| MDL Number | MFCD09938578 |
| Molecular Formula | C9H8N2O |
| Molecular Weight | 160.1726 |
| SMILES | NC(NC1=CC(C#C)=CC=C1)=O |
| Synonyms | (3-ethynylphenyl)urea,
1017034-89-7,
N-(3-Ethynylphenyl)urea,
SCHEMBL20530116,
ZINC19478354,
AKOS000181462,
MCULE-7858345406,
NE31347,
Z412799776,
|
| Complexity | 216 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 160.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 160.176g/mol |
| Monoisotopic Mass | 160.064g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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Certificate of Analysis
Lot Number