| CAS Number | 52634-59-0 |
| Catalog Number | AG003LO2(AGN-PC-0L8WEU) |
| Chemical Name | 4-Methoxyphenethyl isocyanate |
| IUPAC Name | 1-(2-isocyanatoethyl)-4-methoxybenzene |
| InChI | InChI=1S/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-5H,6-7H2,1H3 |
| InChI Key | ALSQLYQJAFUYNR-UHFFFAOYSA-N |
| MDL Number | MFCD04974077 |
| Molecular Formula | C10H11NO2 |
| Molecular Weight | 177.1998 |
| SMILES | COC1=CC=C(CCN=C=O)C=C1 |
| Synonyms | 4-Methoxyphenethyl isocyanate,
52634-59-0,
1-(2-isocyanatoethyl)-4-methoxybenzene,
ACMC-20ames,
Benzene, 1-(2-isocyanatoethyl)-4-methoxy-,
AC1N7Q99,
SCHEMBL1845479,
CTK4J6213,
DTXSID80401773,
ALSQLYQJAFUYNR-UHFFFAOYSA-N,
ZINC2541508,
4-methoxy-beta-phenylethyl isocyanate,
AKOS010079086,
4-METHOXYPHENETHYL ISOCYANATE 97,
TC-168715,
I01-16791,
F2160-0011,
4-METHOXYPHENETHYLISOCYANATE97,
CID4306512,
1-(2-isocyanatoethyl)-4-methoxy-benzene,
|
| Complexity | 179 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 177.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 177.203g/mol |
| Monoisotopic Mass | 177.079g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 38.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
| Symbol: |   |
|
Hazard Class
|
6.1
|
|
Hazard statements
|
H302-H315-H319-H331-H334-H335
|
|
Packing Group
|
Ⅲ
|
|
Precautionary statements
|
P261-P280-P305+P351+P338
|
|
UN Code
|
UN 2206
|
Certificate of Analysis
Lot Number