HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-tert-Butylbenzoyl chloride
SKL1279 · 4-tert-Butylbenzoyl · butylbenzoylchloride · P-T-BUTYLBENZOYL CHLORIDE · 4-TERT-BTUYLBENZOYLCHLORIDE · P-TERT-BUTYLBENZOYL CHLORIDE · 4-TERT-BUTYLBENZOYL CHLORIDE · Benzoylchloride,p-tert-butyl-
Identifiers & Physical Properties
| CAS No. | 1710-98-1 |
|---|---|
| Molecular formula | C11H13ClO |
| Average molar mass | 196.67 g/mol |
| Monoisotopic mass | 196.06549272 g/mol |
| SMILES | CC(C)(C)c1ccc(C(=O)Cl)cc1 |
| InChIKey | WNLMYNASWOULQY-UHFFFAOYSA-N |
| PubChem CID | 74372 |
| EC No. | 216-973-1 |
| DTXSID | DTXSID0061903 |
Chemical & Physical Properties
| XLogP | 4.8 |
|---|---|
| Topological polar surface area | 17.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 2 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 185 |
| Chemical classes | Toxic Gases & Vapors -> Acid Halides |
| SpringerMaterials Properties | Chemical shift |
| Physical Description | Clear very slightly yellow liquid[Acros Organics MSDS] |
| Melting point | 177.5-179 °C(Solv: ligroine (8032-32-4)dichloromethane (75-09-2)) |
| Boiling point | 135 °C20 mm Hg(lit.) |
| Density | 1.007 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.536(lit.) |
| Flash point | 190 °F |
| Storage conditions | Store below +30°C. |
| Physical state | Liquid |
| Color | Clear colorless to very slightly yellow |
| Solubility | Reacts with water. |
| Sensitivity | Moisture Sensitive |
| BRN | 775793 |
| InChI | 1S/C11H13ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3 |
| InChIKey | WNLMYNASWOULQY-UHFFFAOYSA-N |
| SMILES | CC(C)(C)c1ccc(cc1)C(Cl)=O |
| CAS DataBase Reference | 1710-98-1(CAS DataBase Reference) |
| FDA UNII | JP27WES49W |
| NIST Chemistry Reference | Benzoyl chloride, 4-(1,1-dimethylethyl)-(1710-98-1) |
| EPA Substance Registry System | Benzoyl chloride, 4-(1,1-dimethylethyl)- (1710-98-1) |
| 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 |
| Risk statements (R) | 34-37 |
| Safety statements (S) | 26-36/37/39-45-24/25 |
| UN transport number | UN 3265 8/PG 2 |
| Water hazard class (WGK) | 3 |
| F | 9-21 |
| TSCA inventory status | TSCA listed |
| Hazard class | 8Eye Dam. 1Skin Corr. 1B |
| Packing group | II |
| Customs code | 29163900 |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Limited quantities | 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
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 45 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazards summary | Reacts with water evolving hydrogen chlorideCauses burnsInhalation may cause corrosive injuries to upper respiratory tract and lungsHarmful by ingestion, inhalation, and skin absorption[Acros Organics MSDS] See 4-Chlorobenzoyl chloride. |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Adverse effects | Dermatotoxin - Skin burns. |
| F | 9-21 |
| 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 3265 8/PG 2 |
| Customs code | 29163900 |
| Risk statements (R) | 34-37 |
| Signal word | Danger |
| GHS pictogram | GHS05 |
| Hazard symbols | C |
| Safety statements (S) | 26-36/37/39-45-24/25 |
| Hazard class | 8Eye Dam. 1Skin Corr. 1B |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Packing group | II |
| GHS hazard statements | H314 |
| Limited quantities | 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
| GHS precautionary statements | P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405 |
Applications & Uses
Uses
4-tert-Butylbenzoyl chloride is used as a reactant in the preparation of multi-branched structures based on triphenylamine for enhanced two-photon absorption.
General Description
AlCl3 promoted Friedel-Crafts acylation of 4-tert-butylbenzoyl chloride with mesitylene was investigated.