| CAS Number | 4747-68-6 |
| Catalog Number | AG003P4E(AGN-PC-0KT062) |
| Chemical Name | Isocyanatocycloheptane |
| IUPAC Name | isocyanatocycloheptane |
| InChI | InChI=1S/C8H13NO/c10-7-9-8-5-3-1-2-4-6-8/h8H,1-6H2 |
| InChI Key | JCNLHDHXQVZQAM-UHFFFAOYSA-N |
| MDL Number | MFCD03701629 |
| Molecular Formula | C8H13NO |
| Molecular Weight | 139.1949 |
| SMILES | O=C=NC1CCCCCC1 |
| Synonyms | Cycloheptyl isocyanate,
Isocyanatocycloheptane,
4747-68-6,
cycloheptylisocyanate,
AC1MNQGY,
ACMC-1AQXR,
Cycloheptyl isocyanate, 97%,
SCHEMBL770478,
CTK4J0027,
DTXSID80391746,
JCNLHDHXQVZQAM-UHFFFAOYSA-N,
ZINC6293128,
GEO-03217,
MFCD03701629,
AKOS010078729,
MCULE-1717120909,
TC-167359,
L-5263,
F2147-0905,
CID3356886,
|
| Complexity | 130 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 139.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 139.198g/mol |
| Monoisotopic Mass | 139.1g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 29.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
| Symbol: |   |
|
Hazard Class
|
6.1
|
|
Hazard statements
|
H302+H312+H332-H315-H319-H334-H335
|
|
Packing Group
|
Ⅲ
|
|
Precautionary statements
|
P280-P301+P312+P330-P302+P352+P312-P305+P351+P338
|
|
UN Code
|
UN 2206
|
Certificate of Analysis
Lot Number