| CAS Number | 50502-27-7 |
| Catalog Number | AG00E1DA(AGN-PC-02O0M1) |
| Chemical Name | methyl 2-isocyanatothiophene-3-carboxylate |
| IUPAC Name | methyl 2-isocyanatothiophene-3-carboxylate |
| InChI | InChI=1S/C7H5NO3S/c1-11-7(10)5-2-3-12-6(5)8-4-9/h2-3H,1H3 |
| InChI Key | DSDVOLIIBFICQJ-UHFFFAOYSA-N |
| MDL Number | MFCD09971935 |
| Molecular Formula | C7H5NO3S |
| Molecular Weight | 183.1845 |
| SMILES | C1(C=CSC=1N=C=O)C(OC)=O |
| Synonyms | methyl 2-isocyanatothiophene-3-carboxylate,
50502-27-7,
SCHEMBL10706597,
CTK7G9930,
DTXSID00603292,
ALBB-003050,
4437AE,
BBL037668,
MFCD09971935,
STK502570,
ZINC19737284,
AKOS005171105,
MCULE-6060339288,
TR-053077,
BB 0259695,
Y-6244,
methyl 2-isocyanatothiophene-3-carboxylate(SALTDATA,
methyl 2-isocyanatothiophene-3-carboxylate, AldrichCPR,
C7H5NO3S,
|
| Complexity | 225 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.999g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 183.181g/mol |
| Monoisotopic Mass | 182.999g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 84A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number