1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrile

HCID 821218CAS 82104-74-3

기본 정보

표준 SMILES: N#Cc1ccc2c(c1)COC2=O
InChIKey: XEEGWTLAFIZLSF-UHFFFAOYSA-N
분자식: C9H5NO2
평균 분자량: 159.14 g/mol
단동위원소 질량: 159.0320284

이름 및 식별자

우선 이름: 1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrile
IUPAC: 1-oxo-3H-2-benzofuran-5-carbonitrile
영어명: 5-Cyanophthalide
분자식: C9H5NO2
분자량: 159.14

이름 및 동의어

5-Cyanophthalide1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrileEINECS 279-900-2EC 279-900-2RefChem:414434279-900-282104-74-31-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile1-oxo-3H-2-benzofuran-5-carbonitrile5-Isobenzofurancarbonitrile, 1,3-dihydro-1-oxo-1-oxo-1,3-dihydro-2-benzofuran-5-carbonitrileMFCD01072882

이름 더 보기

5-CyanophthaLAR-011/40257485-Cyano pthalide5-Cyanophthaleine5-Phthalidenitrile5-Cyanophthalide,98%5-Cyanophthalide >Citalopram Impurity 41

5-Cyanophthalide, 97%AKOS015836116AC-5340EN300-3966465-cyano phthalideAR-011/40257489Citalopram Impurity 295-Cyanophthalid

데이터베이스 식별자

CAS: 82104-74-3
PubChem CID: 821218
DTXSID: DTXSID40868641
UNII: B8XZJ4L2MB
EC Number: 279-900-2
Nikkaji: J320.372G

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 50.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 252

물리화학적 성질

녹는점: 201 · 201-205 °C(lit.)
끓는 점: 407.5 · 407.5±45.0 °C(Predicted)
밀도: 1.36 · 1.36±0.1 g/cm3(Predicted)
증기압: 0.012 Pa · 0.012Pa at 25℃
저장 조건: Sealed in dry,Room Temperature
용해도: 아세톤(약간), 클로로포름(약간), 메탄올(약간)에 용해됨
물리적 상태: 결정성 분말
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2
InChIKey: XEEGWTLAFIZLSF-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(C#N)C=C2)CO1
LogP: 0.136 at · 0.136 at 30℃ and pH5.03

화학적 성질

White to Pale Yellow Crystalline Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 4.7% (2 of 43) of reports.

Warning

H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 17-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/10653

Hazard Classes and CategoriesAcute Tox. 4 (95.3%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29322090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 36/37-36-26
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-Cyanophthalide is a useful synthetic intermediate.

상·하류 제품 정보

상류 원료

Propanedinitrile, 2-methyl-2-phenyl-5-브로모프탈라이드 265137-37-9 5-Isobenzofurancarboxaldehyde, 1,3-dihydro-1-oxo-, 5-oxime 1,3-디히드로-1-옥소이소벤조푸란-5-카르복스아미드 4-Cyanopyridine N-oxide 5-클로로-1-(3H)-이소벤조푸라논 5-요오도프탈라이드 염화 티오닐 5-이소벤조푸란카르보닐클로라이드,1,3-디히드로-1-옥소-(9CI)5-카르복시프탈라이드

하류 제품

6-시아노프탈리드 2,6-Piperidinedione, 3-[5-(aminomethyl)-1,3-dihydro-1-oxo-2H-isoindol-2-yl]-

공급사50 곳

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

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

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

INTATRADE GmbH+49 3493/605464 · [email protected]

山东前元高分子材料有限公司18678041314 18765609661 · [email protected]

연결된 노트

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