HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Butenenitrile
CROTONONITRILE · CROTONITRILE · but-2-enenitrile · (2E)-2-Butenenitrile · trans-Crotononitrile · e (pract) · Crotonnitrile · CrotononitriL
Identifiers & Physical Properties
| CAS No. | 4786-20-3 |
|---|---|
| Molecular formula | C4H5N |
| Average molar mass | 67.09 g/mol |
| Monoisotopic mass | 67.04219916 g/mol |
| SMILES | CC=CC#N |
| InChIKey | NKKMVIVFRUYPLQ-UHFFFAOYSA-N |
| PubChem CID | 20913 |
| EC No. | 225-335-1 |
| DTXSID | DTXSID0063604 |
Chemical & Physical Properties
| XLogP | 0.8 |
|---|---|
| Topological polar surface area | 23.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 0 |
| Heavy atoms | 5 |
| Formal charge | 0 |
| Complexity | 72.9 |
| Chemical classes | Nitrogen Compounds -> NitrilesFlammable agents - 3rd degree |
| SpringerMaterials Properties | Boiling point |
| Flash point | 16 °C17 °C |
| Vapor pressure | 32.0 [mmHg] |
| Physical Description | Soluble in water (25 g/L at 25 deg C)[ChemIDplus] Slightly yellow clear liquid[MSDSonline] |
| Melting point | -51.5°C |
| Boiling point | 120-121 °C(lit.) |
| Density | 0.824 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.419(lit.) |
| Storage conditions | Flammables area |
| Physical state | liquid |
| BRN | 1719747 |
| Henry's law constant | 8.8×10-2 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| InChI | InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3 |
| InChIKey | NKKMVIVFRUYPLQ-UHFFFAOYSA-N |
| SMILES | C(#N)C=CC |
| CAS DataBase Reference | 4786-20-3(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| EPA Substance Registry System | 2-Butenenitrile (4786-20-3) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS02,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H225-H302-H332 |
| GHS precautionary statements | P210-P233-P240-P241-P242-P243-P280-P264-P270-P261-P271-P303+P361+P353-P370+P378-P301+P312-P330-P304+P340-P312-P403+P235-P501 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | F,Xn |
| Risk statements (R) | 11-22-36/37/38-26-16 |
| Safety statements (S) | 16-26-36 |
| UN transport number | UN 2924 3/PG 2 |
| Water hazard class (WGK) | 3 |
| RTECS number | GQ6322000 |
| TSCA inventory status | TSCA listed |
| Hazard class | 3.1Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3 |
| Packing group | II |
| Customs code | 29269090 |
| Storage class | 3 - Flammable liquids |
| REACH registrations | Active |
| Limited quantities | 1.0 L (0.3 gallon) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
Safety & Regulations
| GHS classification | DangerH225 (99.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P316, P316, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 209 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Status: Active Update: 05-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25843Crotonic acid nitrile: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| Hazards summary | Corrosive to skin and eyes[eChemPortal: ERMA] A corrosive substance that can cause injury to the skin, eyes, and respiratory tractCauses lacrimation and may cause chemical pneumonitis and pulmonary edema after inhalation of high concentrationsMay cause liver injury[MSDSonline] See NITRILES. |
| Hazard Classes and Categories | Flam. Liq. 2 (99.5%)Flammable agents - 3rd degree, Reactive agents - 1st degree |
| Adverse effects | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| RTECS number | GQ6322000 |
| UN transport number | UN 2924 3/PG 2 |
| Customs code | 29269090 |
| Risk statements (R) | 11-22-36/37/38-26-16 |
| Signal word | Danger |
| GHS pictogram | GHS02,GHS07 |
| Hazard symbols | F,Xn |
| Safety statements (S) | 16-26-36 |
| Hazard class | 3.1Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 3 - Flammable liquids |
| Packing group | II |
| Target organs | Respiratory system |
| GHS hazard statements | H225-H302-H332 |
| Limited quantities | 1.0 L (0.3 gallon) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
| REACH registrations | Active |
| GHS precautionary statements | P210-P233-P240-P241-P242-P243-P280-P264-P270-P261-P271-P303+P361+P353-P370+P378-P301+P312-P330-P304+P340-P312-P403+P235-P501 |
Applications & Uses
Uses
Neurotoxic properties of crotononitrile have been investigated. Mechanism of the Baylis-Hillman reaction of crotononitrile and benzaldehyde in the presence of 1,4-diazabicyclo[2,2,2]octane (catalyst) has been investigated.
General Description
Neurotoxic properties of crotononitrile have been investigated. Mechanism of the Baylis-Hillman reaction of crotononitrile and benzaldehyde in the presence of 1,4-diazabicyclo[2,2,2]octane (catalyst) has been investigated.