| CAS Number | 55121-08-9 |
| Catalog Number | AG003L7P(AGN-PC-0NIW37) |
| Chemical Name | 4-Chlorophenethyl Isocyanate |
| IUPAC Name | 1-chloro-4-(2-isocyanatoethyl)benzene |
| InChI | InChI=1S/C9H8ClNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2 |
| InChI Key | UFGOQTFPJKUOBH-UHFFFAOYSA-N |
| MDL Number | MFCD06740478 |
| Molecular Formula | C9H8ClNO |
| Molecular Weight | 181.6189 |
| SMILES | ClC1=CC=C(CCN=C=O)C=C1 |
| Synonyms | 1-chloro-4-(2-isocyanatoethyl)benzene,
55121-08-9,
4-Chlorophenethyl isocyanate,
4-CHLOROPHENETHYL ISOCYANATE, 97%,
Benzene, 1-chloro-4-(2-isocyanatoethyl)-,
p-Chlorophenethyl isocyanate,
SCHEMBL1846505,
CTK5A3073,
DTXSID00496146,
UFGOQTFPJKUOBH-UHFFFAOYSA-N,
ZINC11802376,
AKOS010079266,
|
| Complexity | 169 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 181.029g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 181.619g/mol |
| Monoisotopic Mass | 181.029g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 29.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
| Symbol: |   |
|
Hazard Class
|
6.1
|
|
Hazard statements
|
H301+H331-H315-H319-H334-H335
|
|
Packing Group
|
Ⅲ
|
|
Precautionary statements
|
P261-P284-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313
|
|
UN Code
|
UN 2206
|
Certificate of Analysis
Lot Number