HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-Bromo-4-tert-butylbenzene
4-BROMO-TERT-BUTYLBENZENE · p-tert-Butylbromobenzene · p-tert-Butylphenyl bromide · 1-tert-Butyl-4-Bromobenzene · 4-tert-Butyl-1-bromobenzene · 1-Bromo-4-(1,1-dimethylethyl)benzene · BUTYLBROMOBENZENE · 4-t-Butylbromobenzene
Identifiers & Physical Properties
| CAS No. | 3972-65-4 |
|---|---|
| Molecular formula | C10H13Br |
| Average molar mass | 213.11 g/mol |
| Monoisotopic mass | 212.02006 g/mol |
| SMILES | CC(C)(C)c1ccc(Br)cc1 |
| InChIKey | XHCAGOVGSDHHNP-UHFFFAOYSA-N |
| PubChem CID | 77595 |
| EC No. | 223-599-2 |
| DTXSID | DTXSID70192805 |
Chemical & Physical Properties
| XLogP | 4.4 |
|---|---|
| Topological polar surface area | 0 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 0 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 115 |
| Melting point | 13-16 °C(lit.) |
| Boiling point | 80-81 °C2 mm Hg(lit.) |
| Density | 1.229 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.533(lit.) |
| Flash point | 97 °C |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | Liquid |
| Color | Clear colorless to slightly yellow |
| Specific gravity | 1.229 |
| Solubility | Insoluble in water. |
| BRN | 1859117 |
| InChI | InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3 |
| InChIKey | XHCAGOVGSDHHNP-UHFFFAOYSA-N |
| SMILES | C1(Br)=CC=C(C(C)(C)C)C=C1 |
| CAS DataBase Reference | 3972-65-4(CAS DataBase Reference) |
| NIST Chemistry Reference | Benzene, 1-bromo-4-(1,1-dimethylethyl)-(3972-65-4) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P302+P352-P305+P351+P338 |
| Personal protective equipment (PPE) | Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 23-24/25-37/39-26 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2 |
| Customs code | 29036990 |
| Storage class | 10 - Combustible liquids |
Safety & Regulations
| GHS classification | WarningH302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (10%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (10%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (90%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | 4-Bromo-t-butylbenzene: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (10%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (90%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29036990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 23-24/25-37/39-26 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2 |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P302+P352-P305+P351+P338 |
Applications & Uses
Uses
1-Bromo-4-tert-butylbenzene was used in the synthesis of 4-tert-butyl-phenylboronic acid1, 1-deoxy analogs of CP-47,497 (n = 0 to 7) and 1-deoxy analogs of CP-55,940 (n = 0 to 7). It undergoes lithium-bromide exchange reactions with n-butyllithium and tert-butyllithium at 0°C in various solvents.
General Description
1-Bromo-4-tert-butylbenzene undergoes lithium-bromide exchange reactions with n-butyllithium and tert-butyllithium at 0°C in various solvents.