2-(Bromomethyl)benzonitrile (HCID 89599)

이름 및 식별자

우선 이름: 2-(Bromomethyl)benzonitrile
IUPAC: 2-(bromomethyl)benzonitrile
현지명: 2-시아노벤질브로마이드
영어명: 2-Cyanobenzyl bromide
분자식: C8H6BrN
분자량: 196.04

이름 및 동의어

2-Cyanobenzyl bromide2-(Bromomethyl)benzonitrile22115-41-9alpha-Bromo-o-tolunitrileo-Cyanobenzyl bromide.alpha.-Bromo-o-tolunitrile.alpha.-Bromo-o-toluonitrileo-Tolunitrile, .alpha.-bromo-DTXSID40176632alpha-Bromo-o-toluonitrileRefChem:84602o-Tolunitrile, alpha-bromo-

이름 더 보기

2-시아노벤질브로마이드Ortho Cyano Benzyl BromideAKOS 92624Alogliptin-2AKOS BBS-00000052Cyanobenzyl bromideα-Bromo-o-toluntrile2-cynobenzyl bromide

DTXCID3099123628-473-4QGXNHCXKWFNKCG-UHFFFAOYSA-N2-cyanobenzylbromide2-bromomethyl-benzonitrileA-BROMO-O-TOLUNITRILE(2-cyanophenyl)methyl bromideMFCD00001794

데이터베이스 식별자

CAS: 22115-41-9
PubChem CID: 89599
DTXSID: DTXSID40176632
UNII: 4JJW3K9YJF
EC Number: 628-473-4
Nikkaji: J30.863C

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 147

물리화학적 성질

녹는점: 72 · 72-74 °C(lit.)
끓는 점: 111 °C · 111 °C / 1.5mmHg
밀도: 1.5466 · 1.5466 (rough estimate)
굴절률: 1.655 · 1.6550 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
수용성: 물에 약간 용해됨
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 결정질 분말 또는 덩어리
색상: 흰색에서 회색 갈색
BRN: 742605 · 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

GHS Classification · 4건

Danger

H302 (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.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 16-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/18699

2-(Bromomethyl)-benzonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 29269090
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45-28A
포장분류: II
위험 등급: 8
F 고인화성물질: 10-19-21
위험 참고 사항: Corrosive
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 3건

개요2-(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.

용도2-(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 설명2-(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.