1-Isoquinolinecarbonitrile (HCID 306057)

이름 및 식별자

우선 이름: 1-Isoquinolinecarbonitrile
IUPAC: isoquinoline-1-carbonitrile
현지명: 1-이소퀴놀린카보나이트릴
영어명: 1-Isoquinolinecarbonitrile
분자식: C10H6N2
분자량: 154.17

이름 및 동의어

1-IsoquinolinecarbonitrileRefChem:433383627-280-2isoquinoline-1-carbonitrile1198-30-71-CyanoisoquinolineIsoquinaldonitrileMFCD00134166isoquinolinecarbonitrileY94LJ44YSDUNII-Y94LJ44YSDNSC 203335

이름 더 보기

1-아이소퀴놀린카보나이트릴1-이소퀴놀린카보나이트릴1-IsoquinoLTIMTEC-BB SBB002487ISOQUINOLIN-4-YLAMINE1-Cyanoisoquinoline98%1-Cyanoisoquinoline 98%soquinoline-1-carbonitrile

NSC-203335isoquinaldinic nitrile1-cyano-isoquinolineNSC203335Maybridge1_0021141-isoquinoline carbonitrileBIDD:GT0021SCHEMBL251028

데이터베이스 식별자

CAS: 1198-30-7
PubChem CID: 306057
DTXSID: DTXSID20308378
UNII: Y94LJ44YSD
EC Number: 627-280-2
Nikkaji: J100.139F

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 36.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 203

물리화학적 성질

녹는점: 90 · 90-92 °C (lit.)
끓는 점: 348.9 · 348.9±15.0 °C(Predicted)
밀도: 1.21 · 1.21±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): -0.48 · -0.48±0.30(Predicted)
수용성: 물에 불용성.
BRN: 119104 · 119104
InChI: InChI=1S/C10H6N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H
InChIKey: HJHXYSBRTVFEDD-UHFFFAOYSA-N
SMILES: C1(C#N)C2=C(C=CC=C2)C=CN=1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (91.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (91.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 5 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (91.3%)；Skin Irrit. 2 (95.7%)；Eye Irrit. 2 (95.7%)；Acute Tox. 4 (91.3%)；STOT SE 3 (95.7%)

안전 데이터

wgk: 3
ridadr: 3276
HS 번호: 2933499090
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: Irritant
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 · 2건

용도1-Isoquinolinecarbonitrile may be used as starting reagent in the syntheses of imidazo[5,1-a]isoquinolines.

일반 설명Effect of magnetic field on the photosubstitution reaction of 1-isoquinolinecarbonitrile in ethanol has been reported. Conjugated polynitrile, plasma-polymerized 1-isoquinolinecarbonitrile (PPIQCN) has been prepared by plasma polymerization.

제조 방법 · 1건

Phosphoryl chloride (0.54 g, 3.5 mmol) in chloroform (5 mL) was added dropwise to a solution of the requisite carbaldoxime (0.2 g, 1.2 mmol) in chloroform (10 mL) under ice-cooling. The mixture was heated under reflux for 4 h, treated with iced water, and the resulting precipitate was filtered off. The filtrate was basified with 28% ammonia and then extracted with chloroform to give 1-cyanoisoquinoline 1440; yield 0.17 g (95%).