HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Iodobenzonitrile
3-lodobenzonitrile · 3-Cyanoiodobenzene · 3-IODOBENZONITRILE · M-IODOBENZONITRILE · Benzonitrile, 3-iodo- · 1-CYANO-3-IODOBENZENE · 3-Cyano-1-iodobenzene · 1-Iodo-3-cyanobenzene
Identifiers & Physical Properties
| CAS No. | 69113-59-3 |
|---|---|
| Molecular formula | C7H4IN |
| Average molar mass | 229.02 g/mol |
| Monoisotopic mass | 228.93884713 g/mol |
| SMILES | N#Cc1cccc(I)c1 |
| InChIKey | BGARPMGQRREXLN-UHFFFAOYSA-N |
| PubChem CID | 144341 |
| EC No. | 675-841-5 |
| DTXSID | DTXSID20219177 |
Chemical & Physical Properties
| XLogP | 3 |
|---|---|
| Topological polar surface area | 23.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 0 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 135 |
| Melting point | 40-43 °C(lit.) |
| Boiling point | 260.1±23.0 °C(Predicted) |
| Density | 1.91±0.1 g/cm3(Predicted) |
| Flash point | >230 °F |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | soluble in Methanol |
| Physical state | powder to crystal |
| Color | White to Light yellow to Dark green |
| Sensitivity | Light Sensitive |
| InChI | InChI=1S/C7H4IN/c8-7-3-1-2-6(4-7)5-9/h1-4H |
| InChIKey | BGARPMGQRREXLN-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=CC(I)=C1 |
| CAS DataBase Reference | 69113-59-3(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301-H312-H315-H319-H332-H335 |
| GHS precautionary statements | P261-P280-P301+P310a-P305+P351+P338-P405-P501a |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Hazard symbols | Xn,Xi |
| Risk statements (R) | 36/37/38-20/21/22 |
| Safety statements (S) | 36/37/39-26-37/39-24/25 |
| UN transport number | 3439 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| Hazard class | 6.1 |
| Packing group | III |
| Customs code | 29269090 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | DangerH301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (66.7%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| UN transport number | 3439 |
| Customs code | 29269090 |
| Risk statements (R) | 36/37/38-20/21/22 |
| Signal word | Danger |
| GHS pictogram | GHS06 |
| Hazard symbols | Xn,Xi |
| hazard_note | Irritant |
| Safety statements (S) | 36/37/39-26-37/39-24/25 |
| Hazard class | 6.1 |
| Storage class | 11 - Combustible Solids |
| Packing group | III |
| GHS hazard statements | H301-H312-H315-H319-H332-H335 |
| GHS precautionary statements | P261-P280-P301+P310a-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
suzuki reaction
Uses
3-Iodobenzonitrile may be used as a starting reagent in the synthesis of tetrachloroisophthalo-[14C]-nitrile (TCIN). It may also be used in the preparation of:1-(3-iodophenyl)-3-{2-[4-(trifluoromethyl)-1-piperidinyl]ethyl}-2-imidazolidinonepiperidine derivativechiral amino acid anilide
General Description
3-Iodobenzonitrile is a halogenated aromatic nitrile. Its standard (ρ° = 0.1MPa) molar enthalpy of formation was determined by combustion calorimetry.