| CAS Number | 1179387-08-6 |
| Catalog Number | AG01B2GF |
| Chemical Name | 2-(chloromethyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride |
| IUPAC Name | 2-(chloromethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride |
| InChI | InChI=1S/C9H7ClN2O2.ClH/c10-4-8-11-6-2-1-5(9(13)14)3-7(6)12-8;/h1-3H,4H2,(H,11,12)(H,13,14);1H |
| InChI Key | KZBYJKFYAOSGJP-UHFFFAOYSA-N |
| MDL Number | MFCD07366485 |
| Molecular Formula | C9H8Cl2N2O2 |
| Molecular Weight | 247.0780 |
| SMILES | Cl.OC(C1=CC2=C(NC(=N2)CCl)C=C1)=O |
| Synonyms | 351226-57-8,
2-Chloromethyl-1H-benzoimidazole-5-carboxylic acid hydrochloride,
2-(Chloromethyl)-1H-benzo[d]imidazole-5-carboxylic acid hydrochloride,
2-(chloromethyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride,
2-(chloromethyl)-1H-benzimidazole-5-carboxylic acid hydrochloride,
CHEMBL1631251,
CTK6H6311,
CTK8F4201,
DTXSID90590804,
AKOS015845927,
AKOS030231810,
MCULE-7611079332,
RTR-050004,
TR-050004,
2-(Chloromethyl)-1H-benzoimidazole-5-carboxylic acid hydrochloride,
2-(Chloromethyl)-1H-benzimidazole-6-carboxylic acid--hydrogen chloride (1/1),
1179387-08-6,
|
| Complexity | 237 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.996g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.075g/mol |
| Monoisotopic Mass | 245.996g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number