HuagongsheHuagongshe Chemistry Print Report · For research reference only
(3-Methoxyphenyl)acetonitrile
M-METHOXYBENZONITRILE · AKOS B004087 · M-ANISONITRILE · 3-CYANOANISOLE · 3-ANISONITRILE · m-Anisyl cyanide · (3-Methoxyphenyl)ace · Embutramide Impurity 1
Identifiers & Physical Properties
| CAS No. | 19924-43-7 |
|---|---|
| Molecular formula | C9H9NO |
| Average molar mass | 147.17 g/mol |
| Monoisotopic mass | 147.06841391 g/mol |
| SMILES | COc1cccc(CC#N)c1 |
| InChIKey | LXKNAUOWEJWGTE-UHFFFAOYSA-N |
| PubChem CID | 88310 |
| ChEMBL | CHEMBL2228958 |
| ChEBI | CHEBI:194899 |
| EC No. | 243-428-5 |
| DTXSID | DTXSID60173704 |
Chemical & Physical Properties
| XLogP | 1.5 |
|---|---|
| Topological polar surface area | 33 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 2 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 158 |
| Kovats Retention Index | 1379.41372 |
| Melting point | 8C |
| Boiling point | 164-165 °C/20 mmHg (lit.) |
| Density | 1.054 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.5402(lit.) |
| Flash point | 221 °F |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | Chloroform, MethanolINSOLUBLE |
| Physical state | Liquid |
| Color | Clear colorless to slightly yellow |
| BRN | 1865539 |
| Exposure limits | NIOSH: IDLH 25 mg/m3 |
| InChI | InChI=1S/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3 |
| InChIKey | LXKNAUOWEJWGTE-UHFFFAOYSA-N |
| SMILES | C1(CC#N)=CC=CC(OC)=C1 |
| CAS DataBase Reference | 19924-43-7(CAS DataBase Reference) |
| NIST Chemistry Reference | (3-Methoxyphenyl)acetonitrile(19924-43-7) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301-H402-H412 |
| GHS precautionary statements | P264-P270-P301+P310a-P321-P405-P501a |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xn,Xi |
| Risk statements (R) | 20/21/22-36/37/38 |
| Safety statements (S) | 26-37/39-36 |
| UN transport number | 3276 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| Hazard class | 6.1 |
| Packing group | III |
| Customs code | 29269095 |
| Storage class | 10 - Combustible liquids |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 1.8% (1 of 56) of reports.DangerH301 (28.6%): Toxic if swallowed [Danger Acute toxicity, oral]H311 (16.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H330 (16.1%): Fatal if inhaled [Danger Acute toxicity, inhalation]H335 (73.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 56 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 56 reports by companies.There are 7 notifications provided by 55 of 56 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | Status: Active Update: 19-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19545(3-Methoxyphenyl)acetonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (28.6%)Acute Tox. 3 (16.1%)Skin Irrit. 2 (75%)Eye Irrit. 2A (75%)Acute Tox. 2 (16.1%)STOT SE 3 (73.2%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
Applications & Uses
Uses
3-Methoxyphenylacetonitrile was used in the synthesis of:new immunogen for homovanillic acidβ,β′-cyclobisalkylated melatoninergic phenylalkylamidesα-sec-butyl-3-methoxy phenylacetonitrile, antispasmodic agent
Uses
3-Methoxyphenylacetonitrile is used in the synthesis of isoflavones which inhibit epithelial cell proliferation and induce apoptosis in vitro.