3-Acetylbenzonitrile (HCID 80222)

개요

3-Acetylbenzonitrile is an aromatic ketone.

이름 및 식별자

우선 이름: 3-Acetylbenzonitrile
IUPAC: 3-acetylbenzonitrile
영어명: 3-ACETYLBENZONITRILE
분자식: C9H7NO
분자량: 145.16

이름 및 동의어

3-Acetylbenzonitrile6136-68-1NSC-210360DTXSID50210273TSJ72034P9EINECS 228-110-6NSC 210360RefChem:496596DTXCID50132764228-110-6InChI=1/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1Hm-Cyanoacetophenone

이름 더 보기

3-CYANOACETOPHENONE3-acethylbenzonitrile3-Acetylbenzonitrile97%1-Cyano-3-acetylbenzene1-Acetyl-3-cyanobenzene

3'-CyanoacetophenoneBenzonitrile, 3-acetyl-3-acetyl-benzonitrileMFCD00001806m-acetylbenzonitrileNSC2103603-acetylbenzenecarbonitrileCHEBI:194596

데이터베이스 식별자

CAS: 6136-68-1
PubChem CID: 80222
DTXSID: DTXSID50210273
ChEMBL: CHEMBL4544662
ChEBI: CHEBI:194596
UNII: TSJ72034P9
EC Number: 228-110-6
Nikkaji: J227.317I

물성

구조 계산 물성

XLogP: 1.2
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: 201

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP1.16

물리화학적 성질

녹는점: 98 · 98-100 °C (lit.)
끓는 점: 120 °C · 120 °C (5 mmHg)
밀도: 1.1555 · 1.1555 (rough estimate)
굴절률: 1.45 · 1.4500 (estimate)
인화점: 120 °C/5mm · 120°C/5mm
저장 조건: Sealed in dry,Room Temperature
용해도: 4 g/L · 4g/L
물리적 상태: 가루
색상: 연한 노란색~주황색~갈색
수용성: 물에 불용성.
BRN: 2079629 · 2079629
InChI: InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3
InChIKey: SBCFGFDAZCTSRH-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC(C(C)=O)=C1

화학적 성질

Pale yellowish-orange to brown powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

안전 데이터

wgk: 3
tsca: T
ridadr: 3439
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39
포장분류: III
위험 등급: 6.1
위험 참고 사항: Harmful/Irritant
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요3-Acetylbenzonitrile is a pharmaceutical intermediate compound. As its molecular structure contains both cyano (-CN) and acetyl (-COCH₃) functional groups, it is frequently used as a core building block for the synthesis of various bioactive heterocyclic compounds, such as sodium channel blockers. Furthermore, it can also be used in the preparation of OLED materials.

용도Preparation of (q2-2-Acetyl-4-cyanophenyl)tetra- carbonylmanganese by Reaction of 3-Acetylbenzonitrile with Benzylpentacarbonylmanganese. Four aromatic amidoximes were synthesized by reacting hydroxylamine with 1,3 -dicyanobenzene, 1,4- dicyanobenzene, 3-acetylbenzonitrile, and 4-acetylbenzonitrile. Darzens condensation of 3-acetylbenzonitrile provided aldehyde.

상·하류 제품 정보

상류 원료

하류 제품

(S)-3-(1-아미노에틸)벤조니트릴

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海策嵘生物科技有限公司[email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

연결된 노트

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3-Acetylbenzonitrile

기본 정보

개요