HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Methylbenzylamine
M-TolylMethanaMine · 3-Xylylamine · M-XYLYLAMINE · α-Amino-m-xylene · M-METHYLBENZYLAMINE · RARECHEM AL BW 0164 · 3-METHYLBENZYLAMINE · 3-Methyl-Benzylamin
Identifiers & Physical Properties
| CAS No. | 100-81-2 |
|---|---|
| Molecular formula | C8H11N |
| Average molar mass | 121.18 g/mol |
| Monoisotopic mass | 121.08914935 g/mol |
| SMILES | Cc1cccc(CN)c1 |
| InChIKey | RGXUCUWVGKLACF-UHFFFAOYSA-N |
| PubChem CID | 66015 |
| ChEMBL | CHEMBL274573 |
| EC No. | 202-890-8 |
| DTXSID | DTXSID3059218 |
Chemical & Physical Properties
| XLogP | 1.3 |
|---|---|
| Topological polar surface area | 26 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 1 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 80.6 |
| Chemical classes | Nitrogen Compounds -> Amines, Aromatic |
| Physical Description | Colorless liquid[Alfa Aesar MSDS] |
| Melting point | 19.71°C (estimate) |
| Boiling point | 202-205 °C(lit.) |
| Density | 0.966 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.536(lit.) |
| Flash point | 177 °F |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 9.13±0.10(Predicted) |
| Physical state | Liquid |
| Color | Clear colorless to light yellow |
| Sensitivity | Air Sensitive |
| BRN | 507474 |
| InChI | 1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3 |
| InChIKey | RGXUCUWVGKLACF-UHFFFAOYSA-N |
| SMILES | Cc1cccc(CN)c1 |
| CAS DataBase Reference | 100-81-2(CAS DataBase Reference) |
| NIST Chemistry Reference | Benzenemethanamine, 3-methyl-(100-81-2) |
| EPA Substance Registry System | Benzenemethanamine, 3-methyl- (100-81-2) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS05 |
| Signal word | Danger |
| GHS hazard statements | H314 |
| GHS precautionary statements | P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405 |
| Personal protective equipment (PPE) | Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter |
| Hazard symbols | C,Xi |
| Risk statements (R) | 34 |
| Safety statements (S) | 26-27-36/37/39-45 |
| UN transport number | UN 2735 8/PG 3 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| TSCA inventory status | TSCA listed |
| Hazard class | 8Skin Corr. 1B |
| Packing group | III |
| Customs code | 29214200 |
| Storage class | 8A - Combustible corrosive hazardous materials |
Safety & Regulations
| GHS classification | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazards summary | Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungs[Alfa Aesar MSDS] See Benzylamine and alpha-Methylbenzylamine. |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Adverse effects | Dermatotoxin - Skin burns. |
| Personal protective equipment (PPE) | Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| UN transport number | UN 2735 8/PG 3 |
| Customs code | 29214200 |
| Risk statements (R) | 34 |
| Signal word | Danger |
| GHS pictogram | GHS05 |
| Hazard symbols | C,Xi |
| hazard_note | Irritant |
| Safety statements (S) | 26-27-36/37/39-45 |
| Hazard class | 8Skin Corr. 1B |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Packing group | III |
| GHS hazard statements | H314 |
| GHS precautionary statements | P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405 |
Applications & Uses
Uses
3-Methylbenzylamine ({(3-chlorophenyl)methanamine}) has been used as a templating agent in the synthesis of amine-templated materials containing two-dimensional lithium beryllofluoride sheets of the stoichiometry [LiBeF(4)](-). It has also been used to study the chromatographic behavior of a series of substituted aniline and pyridine basic compounds on C18 bonded silica.