| CAS Number | 905973-32-2 |
| Catalog Number | AG00JMFO(AGN-PC-0WAO8L) |
| Chemical Name | 3-(Azidomethyl)benzoic acid |
| IUPAC Name | 3-(azidomethyl)benzoic acid |
| InChI | InChI=1S/C8H7N3O2/c9-11-10-5-6-2-1-3-7(4-6)8(12)13/h1-4H,5H2,(H,12,13) |
| InChI Key | YHRRDHYXBMYXQF-UHFFFAOYSA-N |
| MDL Number | MFCD24452500 |
| Molecular Formula | C8H7N3O2 |
| Molecular Weight | 177.1601 |
| SMILES | N(=[N+]=[N-])CC=1C=C(C(=O)O)C=CC1 |
| Synonyms | 3-(azidomethyl)benzoic acid,
905973-32-2,
A1-01050,
SCHEMBL13884642,
YHRRDHYXBMYXQF-UHFFFAOYSA-N,
KS-00001G4T,
ZINC75411529,
AKOS026700141,
CX80461,
FCH1645090,
F2135-1183,
|
| Complexity | 236 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 177.054g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 177.163g/mol |
| Monoisotopic Mass | 177.054g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 51.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number