| CAS Number | 62334-11-6 |
| Catalog Number | AG003JB2(AGN-PC-002BAU) |
| Chemical Name | 1-Chloro-3-(2-isocyanatoethyl)benzene |
| IUPAC Name | 1-chloro-3-(2-isocyanatoethyl)benzene |
| InChI | InChI=1S/C9H8ClNO/c10-9-3-1-2-8(6-9)4-5-11-7-12/h1-3,6H,4-5H2 |
| InChI Key | KHHQPDLEVHNUJG-UHFFFAOYSA-N |
| MDL Number | MFCD07369708 |
| Molecular Formula | C9H8ClNO |
| Molecular Weight | 181.6189 |
| SMILES | ClC1=CC(CCN=C=O)=CC=C1 |
| Synonyms | 62334-11-6,
1-chloro-3-(2-isocyanatoethyl)benzene,
3-Chlorophenethyl isocyanate,
3-CHLOROPHENETHYL ISOCYANATE, 97%,
Benzene, 1-chloro-3-(2-isocyanatoethyl)-,
ACMC-20an5z,
SCHEMBL1851734,
CTK2C2108,
DTXSID80562792,
ZINC11802390,
TC-169694,
|
| Complexity | 177 |
| 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