| CAS Number | 55304-16-0 |
| Catalog Number | AG01EHY2(AGN-PC-03NT9F) |
| Chemical Name | 1-tert-Butyl-3-isocyanatobenzene |
| IUPAC Name | 1-tert-butyl-3-isocyanatobenzene |
| InChI | InChI=1S/C11H13NO/c1-11(2,3)9-5-4-6-10(7-9)12-8-13/h4-7H,1-3H3 |
| InChI Key | XCRZAUANPRGEST-UHFFFAOYSA-N |
| MDL Number | MFCD24450614 |
| Molecular Formula | C11H13NO |
| Molecular Weight | 175.2270 |
| SMILES | CC(C)(C)C1=CC(=CC=C1)N=C=O |
| Synonyms | 55304-16-0,
3-tert-butylphenyl isocyanate,
SCHEMBL177860,
3-tert-butyl-phenyl isocyanate,
1-tert-Butyl-3-isocyanatobenzene,
XCRZAUANPRGEST-UHFFFAOYSA-N,
1-tert-Butyl-3-isocyanato-benzene,
Benzene, 1-(1,1-dimethylethyl)-3-isocyanato-,
1-(tert-butyl)-3-isocyanatobenzene,
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| Complexity | 211 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 175.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 175.231g/mol |
| Monoisotopic Mass | 175.1g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 29.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number