HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-(Aminomethyl)benzonitrile
4-(AMINOMETHYL)BENZONITRILE · AKOS BB-9165 · 4-CNBAM X HCL · CyanobenzylaMine · 4-Cyanobenzyamine · 4-CYANOBENZYLAMINE · p-Cyanobenzylamine · α-AMino-p-tolunitrile
Identifiers & Physical Properties
| CAS No. | 10406-25-4 |
|---|---|
| Molecular formula | C8H8N2 |
| Average molar mass | 132.16 g/mol |
| Monoisotopic mass | 132.06874826 g/mol |
| SMILES | N#Cc1ccc(CN)cc1 |
| InChIKey | LFIWXXXFJFOECP-UHFFFAOYSA-N |
| PubChem CID | 82608 |
| ChEMBL | CHEMBL4068773 |
| EC No. | 233-877-5 |
| DTXSID | DTXSID40146234 |
Chemical & Physical Properties
| XLogP | 0.9 |
|---|---|
| Topological polar surface area | 49.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 137 |
| Melting point | 274-279 °C(lit.) |
| Boiling point | 92 °C(Press: 5 Torr) |
| Density | 1.1 |
| Storage conditions | under inert gas (nitrogen or Argon) at 2–8 °C |
| Physical state | liquid |
| pKa (acidity coefficient) | 8.47±0.10(Predicted) |
| Color | Dark yellow |
| InChI | InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2 |
| InChIKey | LFIWXXXFJFOECP-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=C(CN)C=C1 |
| CAS DataBase Reference | 10406-25-4(CAS DataBase Reference) |
| FDA UNII | SG5W3N5HYJ |
| UNSPSC Code | 12352116 |
| NACRES | NA.21 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H332-H335 |
| GHS precautionary statements | P280-P305+P351+P338-P310 |
| Hazard symbols | T,Xn |
| Risk statements (R) | 22 |
| Safety statements (S) | 22-24/25 |
| UN transport number | UN2735 |
| Water hazard class (WGK) | 3 |
| Hazard class | TOXICAcute Tox. 4 Oral |
| Customs code | 2926907090 |
| Storage class | 11 - Combustible Solids |
| 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 | WarningH302 (93%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (93%) |
| Water hazard class (WGK) | 3 |
| UN transport number | UN2735 |
| Customs code | 2926907090 |
| Risk statements (R) | 22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | T,Xn |
| Safety statements (S) | 22-24/25 |
| Hazard class | TOXICAcute Tox. 4 Oral |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302-H315-H319-H332-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 | P280-P305+P351+P338-P310 |
Applications & Uses
Uses
Intermediate in the preparation of Ximelagatran.