6-Ethynylbenzo[d]oxazol-2(3H)-one - CAS 1207594-32-8
Catalog: |
BB004966 |
Product Name: |
6-Ethynylbenzo[d]oxazol-2(3H)-one |
CAS: |
1207594-32-8 |
Synonyms: |
6-ethynyl-3H-1,3-benzoxazol-2-one; 6-ethynyl-3H-1,3-benzoxazol-2-one |
IUPAC Name: | 6-ethynyl-3H-1,3-benzoxazol-2-one |
Description: | 6-Ethynylbenzo[d]oxazol-2(3H)-one (CAS# 1207594-32-8 ) is a useful research chemical. |
Molecular Weight: | 159.14 |
Molecular Formula: | C9H5NO2 |
Canonical SMILES: | C#CC1=CC2=C(C=C1)NC(=O)O2 |
InChI: | InChI=1S/C9H5NO2/c1-2-6-3-4-7-8(5-6)12-9(11)10-7/h1,3-5H,(H,10,11) |
InChI Key: | ZJSMNMOUCGSDQD-UHFFFAOYSA-N |
LogP: | 1.10240 |
Complexity: | 253 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 159.032028402 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 159.032028402 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 38.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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