HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-(4-Bromophenyl)ethanol
2-(4-BROMOPHENYL)ETHAN-1-OL · 2-(4-BROMOPHENYL)ETHANOL · AURORA KA-6987 · 4-BroMophenethyl · 4-BroMophenethanol · 4-Bromophenylethanol · 4-BROMOBENZENE ETHANOL · 4-Bromophenethyl alcoho
Identifiers & Physical Properties
| CAS No. | 4654-39-1 |
|---|---|
| Molecular formula | C8H9BrO |
| Average molar mass | 201.06 g/mol |
| Monoisotopic mass | 199.98367701 g/mol |
| SMILES | OCCc1ccc(Br)cc1 |
| InChIKey | PMOSJSPFNDUAFY-UHFFFAOYSA-N |
| PubChem CID | 72851 |
| EC No. | 225-093-7 |
| DTXSID | DTXSID00196871 |
Chemical & Physical Properties
| XLogP | 1.5 |
|---|---|
| Topological polar surface area | 20.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 2 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 87.3 |
| Melting point | 36-38 °C(lit.) |
| Boiling point | 138 °C/9 mmHg (lit.) |
| Density | 1.436 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.573(lit.) |
| Flash point | 146 °F |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | Liquid |
| pKa (acidity coefficient) | 14.79±0.10(Predicted) |
| Color | Clear colorless to light yellow |
| BRN | 2079929 |
| InChI | InChI=1S/C8H9BrO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2 |
| InChIKey | PMOSJSPFNDUAFY-UHFFFAOYSA-N |
| SMILES | C1(CCO)=CC=C(Br)C=C1 |
| CAS DataBase Reference | 4654-39-1(CAS DataBase Reference) |
| NIST Chemistry Reference | Benzeneethanol, 4-bromo-(4654-39-1) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302+H312-H315-H319-H335 |
| GHS precautionary statements | P261-P264b-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P501c |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xn |
| Risk statements (R) | 22 |
| Safety statements (S) | 26-24/25 |
| Water hazard class (WGK) | 3 |
| Customs code | 29052900 |
| Storage class | 10 - Combustible liquids |
| Hazard class | Acute Tox. 4 Oral |
Safety & Regulations
| GHS classification | WarningH302 (100%): 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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| Customs code | 29052900 |
| Risk statements (R) | 22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn |
| Safety statements (S) | 26-24/25 |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H302+H312-H315-H319-H335 |
| Hazard class | Acute Tox. 4 Oral |
| GHS precautionary statements | P261-P264b-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P501c |
Applications & Uses
Uses
4-Bromophenethyl alcohol was used in the synthesis of 4-(4-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenethoxy)quinazoline.