| CAS Number | 65535-53-7 |
| Catalog Number | AG003LFS(AGN-PC-0LOFAU) |
| Chemical Name | 4-Fluorophenethyl isocyanate |
| IUPAC Name | 1-fluoro-4-(2-isocyanatoethyl)benzene |
| InChI | InChI=1S/C9H8FNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2 |
| InChI Key | FDCHHLBMDMJXGM-UHFFFAOYSA-N |
| MDL Number | MFCD04039913 |
| Molecular Formula | C9H8FNO |
| Molecular Weight | 165.1643 |
| SMILES | O=C=NCCC1=CC=C(F)C=C1 |
| Synonyms | 4-Fluorophenethyl isocyanate,
65535-53-7,
1-fluoro-4-(2-isocyanatoethyl)benzene,
ACMC-20amhx,
AC1NPITT,
SCHEMBL895269,
CTK5C2848,
DTXSID50409786,
FDCHHLBMDMJXGM-UHFFFAOYSA-N,
4-Fluorophenethyl isocyanate, 97%,
ZINC2526524,
GEO-03221,
MFCD04039913,
AKOS010078908,
NE12809,
TC-168828,
EN300-77108,
I01-17222,
CID5204802,
|
| Complexity | 169 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 165.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 165.167g/mol |
| Monoisotopic Mass | 165.059g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 29.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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