| CAS Number | 214557-89-8 |
| Catalog Number | AG0035Y9(AGN-PC-0NHKPE) |
| Chemical Name | 3,5,7-Trifluoroadamantane-1-carboxylic acid |
| IUPAC Name | 3,5,7-trifluoroadamantane-1-carboxylic acid |
| InChI | InChI=1S/C11H13F3O2/c12-9-1-8(7(15)16)2-10(13,4-9)6-11(14,3-8)5-9/h1-6H2,(H,15,16) |
| InChI Key | QBRDOUHHJWRTHN-UHFFFAOYSA-N |
| MDL Number | MFCD17215150 |
| Molecular Formula | C11H13F3O2 |
| Molecular Weight | 234.2149 |
| SMILES | FC12CC3(CC(CC(C1)(C3)F)(C2)F)C(=O)O |
| Synonyms | 3,5,7-trifluoroadamantane-1-carboxylic acid,
214557-89-8,
3,5,7-trifluoro-Tricyclo[3.3.1.13,7]decane-1-carboxylic acid,
SCHEMBL960223,
ZINC17187,
KS-000000RG,
AKOS005762891,
ACM214557898,
AK312830,
DS-11854,
AX8251270,
DB-066519,
CS-0033427,
FT-0741908,
|
| Complexity | 322 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.087g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.218g/mol |
| Monoisotopic Mass | 234.087g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
|
\N
|
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Hazard statements
|
H302-H315-H319-H335
|
|
Packing Group
|
\N
|
|
Precautionary statements
|
P261-P305+P351+P338
|
|
UN Code
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\N
|
Certificate of Analysis
Lot Number