2-시아노벤질브로마이드
2-시아노벤질브로마이드 · 2-(BROMOMETHYL)BENZONITRILE · ALPHA-BROMO-O-TOLUNITRILE · Ortho Cyano Benzyl Bromide · AKOS 92624 · Alogliptin-2 · AKOS BBS-00000052 · Cyanobenzyl bromide
식별자 및 물리적 특성
| CAS No. | 22115-41-9 |
|---|---|
| 분자식 | C8H6BrN |
| 평균 분자량 | 196.04 g/mol |
| 단동위원소 질량 | 194.96836129 g/mol |
| SMILES | N#Cc1ccccc1CBr |
| InChIKey | QGXNHCXKWFNKCG-UHFFFAOYSA-N |
| PubChem CID | 89599 |
| EC No. | 628-473-4 |
| DTXSID | DTXSID40176632 |
| 현지명 | 2-시아노벤질브로마이드 |
화학 및 물리적 성질
| XLogP | 2.4 |
|---|---|
| 극성 표면적 | 23.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 147 |
| 녹는점 | 72-74 °C(lit.) |
| 끓는 점 | 111 °C / 1.5mmHg |
| 밀도 | 1.5466 (rough estimate) |
| 굴절률 | 1.6550 (estimate) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 물에 약간 용해됨 |
| 용해도 | 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨) |
| 물리적 상태 | 결정질 분말 또는 덩어리 |
| 색상 | 흰색에서 회색 갈색 |
| BRN | 742605 |
| InChI | InChI=1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2 |
| InChIKey | QGXNHCXKWFNKCG-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=CC=C1CBr |
화학적 성질
White to light yellow crystal powder
안전 및 규제
| GHS 분류 | DangerH302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 16-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/186992-(Bromomethyl)-benzonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (11.1%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 3261 8/PG 2 |
| 관세 코드 | 29269090 |
| 위험 문구(R) | 34 |
| 위험 표시 | C |
| 안전 문구(S) | 26-36/37/39-45-28A |
| 포장분류 | II |
| 위험 등급 | 8Skin Corr. 1B |
| F 고인화성물질 | 10-19-21 |
| 위험 참고 사항 | Corrosive |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
용도
개요
2-(Bromomethyl)benzonitrile reacts with 2H-tetrazole in the presence of KOH to yield 4-[(2H-tetra-zol-2-yl)meth-yl]benzonitrile. It undergoes base-promoted condensation reaction with homophthalic anhydride to yield 6,11-dihydro-5H-indeno[1,2-c]isoquinolin-5-one.
용도
2-(Bromomethyl)benzonitrile is an intermediate in the synthesis of Alogliptin, an oral antihyperglycemic agent that is a selective inhibitor of the enzyme dipeptidyl peptidase-4 (DPP-4). Antidiabetic agent. Not a dangerous good if item is equal to or less than 1g/ml and there is less than 100g/ml in the package.
일반 설명
2-(Bromomethyl)benzonitrile reacts with 2H-tetrazole in the presence of KOH to yield 4-[(2H-tetra-zol-2-yl)meth-yl]benzonitrile. It undergoes base-promoted condensation reaction with homophthalic anhydride to yield 6,11-dihydro-5H-indeno[1,2-c]isoquinolin-5-one.