4-Cyanobenzoyl chloride (HCID 80172)

이름 및 식별자

우선 이름: 4-Cyanobenzoyl chloride
IUPAC: 4-cyanobenzoyl chloride
영어명: 4-Cyanobenzoyl chloride
분자식: C8H4ClNO
분자량: 165.58

이름 및 동의어

4-Cyanobenzoyl chloride6068-72-0p-CYANOBENZOYL CHLORIDEBenzoyl chloride, 4-cyano-4-cyanobenzoic acid chloridePara-cyanobenzoyl chlorideUNII-2577FDE7A84-(Chlorocarbonyl)benzonitrile2577FDE7A8EINECS 228-005-5Benzoyl chloride, p-cyano-CHEBI:184302

이름 더 보기

SKL1277cyanobenzoylchlorideLABOTEST-BB LTBB0006774-cyanobenzoic chloride4-Cyanocbenzoyl chloride4-CyanbenzoesαurechloridBenzoylchloride,4-cyano-Benzoylchloride,p-cyano-

DTXSID80209493RefChem:98652DTXCID00131984228-005-54-Cyanobenzoylchloride4-Cyano-benzoyl chlorideMFCD000018224cyanobenzoyl chloride

데이터베이스 식별자

CAS: 6068-72-0
PubChem CID: 80172
DTXSID: DTXSID80209493
ChEBI: CHEBI:184302
UNII: 2577FDE7A8
EC Number: 228-005-5
Nikkaji: J32.734D

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 40.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 197

물리화학적 성질

녹는점: 68 · 68-70 °C(lit.)
끓는 점: 110 °C · 110 °C / 2mmHg
밀도: 1.2744 · 1.2744 (rough estimate)
굴절률: 1.543 · 1.5430 (estimate)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 결정성 분말
색상: 거의 흰색~베이지색
수용성: 물과 반응합니다.
BRN: 386729 · 386729
InChI: InChI=1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H
InChIKey: USEDMAWWQDFMFY-UHFFFAOYSA-N
SMILES: C(Cl)(=O)C1=CC=C(C#N)C=C1

화학적 성질

almost white to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (83%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 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.

유해성 정보

Regulatory InformationStatus: Active Update: 04-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34067

Hazard Classes and CategoriesSkin Corr. 1B (100%)；Eye Dam. 1 (83%)

규제 정보

Regulatory InformationStatus: Active Update: 04-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34067

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 29269090
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45-24/25
포장분류: II
위험 등급: 8
F 고인화성물질: 10-21
위험 참고 사항: Irritant
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도4-Cyanobenzoyl chloride has been used in the synthesis of new liquid crystalline heteroaromatic compounds containing the five-membered isoxazole, tetrazole and 1,2,4-oxadiazole rings. It has been used in the synthesis of substituted benzoate esters and to study their excited-state behavior.

일반 설명4-Cyanobenzoyl chloride participates in the benzylamine acylation of Argopore MB-CHO resin in the presence of pyridine and catalyst. It reacts with 4-hydroxy-2,2,6,6-tetramethyl-1-piperidinoxyl (4-hydroxy-TEMPO) in pyridine under nitrogen atmosphere to form 4-cyanobenzoyl-TEMPO.