| CAS Number | 391668-62-5 |
| Catalog Number | AG00CA9P(AGN-PC-0WB391) |
| Chemical Name | 3-(1H-IMIDAZOL-2-YL)-BENZOIC ACID |
| IUPAC Name | 3-(1H-imidazol-2-yl)benzoic acid |
| InChI | InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-7(6-8)9-11-4-5-12-9/h1-6H,(H,11,12)(H,13,14) |
| InChI Key | MNADQOFGANNAQY-UHFFFAOYSA-N |
| MDL Number | MFCD08668829 |
| Molecular Formula | C10H8N2O2 |
| Molecular Weight | 188.1827 |
| SMILES | O=C(O)C1=CC=CC(C2=NC=CN2)=C1 |
| Synonyms | 3-(1H-imidazol-2-yl)benzoic acid,
391668-62-5,
Benzoic acid, 3-(1H-imidazol-2-yl)-,
SCHEMBL45099,
ALBB-014920,
3-(1h-imidazol-2-yl)-benzoic acid,
MFCD08668829,
ZINC19088025,
Benzoicacid,3-(1H-imidazol-2-yl)-,
AKOS005174639,
AJ-70888,
AS-32928,
DB-013850,
FT-0769957,
3-(1H-Imidazol-2-yl)benzoic acid, AldrichCPR,
Y-4012,
|
| Complexity | 220 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 188.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 188.186g/mol |
| Monoisotopic Mass | 188.059g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
6.1
|
|
Hazard statements
|
H302-H315-H319-H335
|
|
Packing Group
|
Ⅲ
|
|
Precautionary statements
|
P261-P305+P351+P338
|
|
UN Code
|
UN 2811
|
Certificate of Analysis
Lot Number