| CAS Number | 1135492-13-5 |
| Catalog Number | AG01C5IT |
| Chemical Name | 4-chlorobicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid |
| IUPAC Name | 4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid |
| InChI | InChI=1S/C9H7ClO2/c10-6-2-1-5-3-8(9(11)12)7(5)4-6/h1-2,4,8H,3H2,(H,11,12) |
| InChI Key | CTCLGKJXFSNVQT-UHFFFAOYSA-N |
| MDL Number | MFCD20660260 |
| Molecular Formula | C9H7ClO2 |
| Molecular Weight | 182.6037 |
| SMILES | OC(C1C2=C(C=CC(=C2)Cl)C1)=O |
| Synonyms | 1135492-13-5,
5-chloro-1,2-dihydrocyclobutabenzene-1-carboxylic acid,
4-chlorobicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid,
4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid,
SCHEMBL3030809,
CTCLGKJXFSNVQT-UHFFFAOYSA-N,
AKOS033999870,
Z2731710854,
|
| Complexity | 205 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.013g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 182.603g/mol |
| Monoisotopic Mass | 182.013g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
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Certificate of Analysis
Lot Number