2-플루오로-5-포르밀벤조니트릴

2-Fluoro-5-formylbenzonitrile

HCID 2769582

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 218301-22-5
표준 SMILES: N#Cc1cc(C=O)ccc1F
InChIKey: MOFRJTLODZILCR-UHFFFAOYSA-N
분자식: C8H4FNO
평균 분자량: 149.12 g/mol
단동위원소 질량: 149.02769197

이름 및 식별자

우선 이름: 2-Fluoro-5-formylbenzonitrile
IUPAC: 2-fluoro-5-formylbenzonitrile
현지명: 2-플루오로-5-포르밀벤조니트릴
영어명: 2-Fluoro-5-formylbenzonitrile
분자식: C8H4FNO
분자량: 149.12

이름 및 동의어

2-Fluoro-5-formylbenzonitrile218301-22-5DTXSID30377772RefChem:260983DTXCID30328800628-221-33-Cyano-4-fluorobenzaldehyde4-Fluoro-3-cyanobenzaldehyde2-fluoro-5-formyl-benzonitrileMFCD01863558BENZONITRILE, 2-FLUORO-5-FORMYL-SCHEMBL48778

이름 더 보기

2-플루오로-5-포르밀벤조니트릴2-Fluor-5-formylbenzonitrileFFBNuoro-5-formyLCYANOFLUOROBENZALDEHYDE-3-43-cyano-4-flluorobenzaldehyd3-cyano-4-flluorobenzaldehyde2-Fluoro-S-formylbenzonitrile

2-Fluoro-5-formylbenzonitrile, 97%CL8320AKOS005171280AC-4068PS-8928C2692EN300-1128562-Fluoro-5-formylbenzonitrile;

데이터베이스 식별자

CAS: 218301-22-5
PubChem CID: 2769582
DTXSID: DTXSID30377772
UNII: 8VR7M69BLY
EC Number: 628-221-3
Nikkaji: J1.276.334D

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 40.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 196

물리화학적 성질

녹는점: 80 · 80-84 °C (lit.)
끓는 점: 215.6 · 215.6±20.0 °C(Predicted)
밀도: 1.25 · 1.25±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 고체
색상: 하얀색
InChI: InChI=1S/C8H4FNO/c9-8-2-1-6(5-11)3-7(8)4-10/h1-3,5H
InChIKey: MOFRJTLODZILCR-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(C=O)=CC=C1F

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
위험 등급: IRRITANT
위험 참고 사항: Harmful
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 3건

개요2-Fluoro-5-formylbenzonitrile is a pharmaceutical intermediate compound used in the preparation of Olaparib, a PARP inhibitor for the treatment of a variety of cancers including advanced ovarian, fallopian tube, or primary peritoneal cancers with a certain hereditary (germline) or acquired (somatic) abnormality of the BRCA gene.

용도2-Fluoro-5-formylbenzonitrile may be used in the synthesis of 3-cyano-4-fluorobenzyl bromide. It could be used to synthesis 2-fluoro-5-(4-ethoxybenzyl)benzonitrile. 2-Fluoro-5-formylbenzonitrile (10g, 1eq) was dissolved in 100mL 1,4-dioxane, p-toluenesulfonyl hydrazide (13.7g, 1eq) was added, stirred at room temperature for 3 hours, and then added Potassium carbonate (13.9 g, 1.5 eq), 4-ethoxyphenylboronic acid (12.2 g, 1 eq), warmed to 100 C. and stirred for 12 hours. After TLC monitoring the reaction of the raw materials, filter, spin dry the filtrate, add petroleum ether and stir for half an hour, filter, and spin dry the filtrate to obtain 15 g of 2-fluoro-5-(4-ethoxybenzyl)benzonitrile (the yield is 88%).

일반 설명2-Fluoro-5-formylbenzonitrile is a benzonitrile derivative.