Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1-브로모-4-터셔리-부틸벤젠
1-브로모-4-tert-뷰틸벤젠 · 1-브로모-4-터셔리-부틸벤젠 · 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
식별자 및 물리적 특성
| CAS No. | 3972-65-4 |
|---|---|
| 분자식 | C10H13Br |
| 평균 분자량 | 213.11 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 1-브로모-4-터셔리-부틸벤젠 |
화학 및 물리적 성질
| XLogP | 4.4 |
|---|---|
| 극성 표면적 | 0 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 0 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 115 |
| 녹는점 | 13-16 °C(lit.) |
| 끓는 점 | 80-81 °C2 mm Hg(lit.) |
| 밀도 | 1.229 g/mL at 25 °C(lit.) |
| 굴절률 | n20/D 1.533(lit.) |
| 인화점 | 97 °C |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 액체 |
| 색상 | 무색투명~미황색 |
| 비중 | 1.229 |
| 용해도 | 물에 불용성. |
| 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 |
| NIST | Benzene, 1-bromo-4-(1,1-dimethylethyl)-(3972-65-4) |
화학적 성질
clear colorless to slightly yellow liquid
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29036990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 23-24/25-37/39-26 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
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.
일반 설명
1-Bromo-4-tert-butylbenzene undergoes lithium-bromide exchange reactions with n-butyllithium and tert-butyllithium at 0°C in various solvents.