| Pubchem Sid | 504759064 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504759064 |
| Canonical Smiles | COC1=CC=CC=C1N=C=S |
| IUPAC Name | 1-isothiocyanato-2-methoxybenzene |
| InChIKey | QKAOOWJWWKWWOZ-UHFFFAOYSA-N |
| INCHI | 1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3 |
| Isomeric SMILES | COC1=CC=CC=C1N=C=S |
| Molecular Weight | 165.21 |
| Beilstein | 13(4)855 |
| Reaxy-Rn | 638293 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=638293&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Aniline and substituted anilines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyanilines |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Isothiocyanate - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 K2116229 | Certificate of Analysis | Aug 13, 2025 | M158323 |
| C23241171 | Certificate of Analysis | Feb 18, 2023 | M158323 |
| C23241175 | Certificate of Analysis | Feb 18, 2023 | M158323 |
| C23241176 | Certificate of Analysis | Feb 18, 2023 | M158323 |
| B2315429 | Certificate of Analysis | Oct 08, 2021 | M158323 |
| Solubility | Reacts with water. |
|---|---|
| Sensitivity | Moisture sensitive |
| Refractive Index | 1.64 |
| Flash Point(°F) | 230°F |
| Boil Point(°C) | 267°C(lit.) |
| Molecular Weight | 165.210 g/mol |
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 165.025 Da |
| Monoisotopic Mass | 165.025 Da |
| Topological Polar Surface Area | 53.700 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 165.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
