HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Fluorobenzonitrile
M-FLUOROBENZONITRILE · M-fluoronitrile · 3-fluoronitrile · M-FLUOROBENZONITILE · -Fluorobenzonitrile · 3-fluoro-benzonitril · m-Cyanofluorobenzene · 3-FLUOROBENZONITRILE
Identifiers & Physical Properties
| CAS No. | 403-54-3 |
|---|---|
| Molecular formula | C7H4FN |
| Average molar mass | 121.11 g/mol |
| Monoisotopic mass | 121.03277735 g/mol |
| SMILES | N#Cc1cccc(F)c1 |
| InChIKey | JZTPKAROPNTQQV-UHFFFAOYSA-N |
| PubChem CID | 67880 |
| EC No. | 206-963-5 |
| DTXSID | DTXSID0059954 |
Chemical & Physical Properties
| XLogP | 1.5 |
|---|---|
| Topological polar surface area | 23.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 135 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Melting point | −16 °C(lit.) |
| Boiling point | 182-183 °C753 mm Hg(lit.) |
| Density | 1.133 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.5043(lit.) |
| Flash point | 154 °F |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | Liquid |
| Specific gravity | 1.133 |
| Color | Clear colorless to yellow |
| BRN | 1858941 |
| InChI | InChI=1S/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H |
| InChIKey | JZTPKAROPNTQQV-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=CC(F)=C1 |
| CAS DataBase Reference | 403-54-3(CAS DataBase Reference) |
| FDA UNII | 92WAP6RV75 |
| NIST Chemistry Reference | Benzonitrile, 3-fluoro-(403-54-3) |
| EPA Substance Registry System | Benzonitrile, 3-fluoro- (403-54-3) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS05,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H302-H315-H318-H335 |
| GHS precautionary statements | P261-P280-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xn,T,Xi |
| Risk statements (R) | 22-37/38-41-36/37/38-20/21/22 |
| Safety statements (S) | 26-39-36/37/39-36 |
| UN transport number | UN 3276 6.1/PG 3 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Toxic |
| TSCA inventory status | TSCA listed |
| Hazard class | 6.1Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| Packing group | III |
| Customs code | 29269090 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | DangerH302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95.8%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| UN transport number | UN 3276 6.1/PG 3 |
| Customs code | 29269090 |
| Risk statements (R) | 22-37/38-41-36/37/38-20/21/22 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS07 |
| Hazard symbols | Xn,T,Xi |
| hazard_note | Toxic |
| Safety statements (S) | 26-39-36/37/39-36 |
| Hazard class | 6.1Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Packing group | III |
| Target organs | Respiratory system |
| GHS hazard statements | H302-H315-H318-H335 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| GHS precautionary statements | P261-P280-P305+P351+P338 |
Applications & Uses
Uses
3-Fluorobenzonitrile has been used in the preparation of bis(3-cyanophenoxy)phenylenes.
General Description
Microwave spectrum of 3-fluorobenzonitrile has been studied. Amination of 3-fluorobenzonitrile with morpholine in DMSO at 100°C has been investigated.