I-프로필리소시아나이드

Isopropyl isocyanide

HCID 150783

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 598-45-8
표준 SMILES: [C-]#[N+]C(C)C
InChIKey: MJZUMMKYWBNKIP-UHFFFAOYSA-N
분자식: C4H7N
평균 분자량: 69.11 g/mol
단동위원소 질량: 69.05784922

이름 및 식별자

우선 이름: Isopropyl isocyanide
IUPAC: 2-isocyanopropane
현지명: I-프로필리소시아나이드
영어명: I-PROPYLISOCYANIDE
분자식: C4H7N
분자량: 69.11

이름 및 동의어

Isopropyl isocyanide598-45-8DTXSID30208532RefChem:792177DTXCID80131023633-124-42-isocyanopropanePropane, 2-isocyano-I-PROPYLISOCYANIDEMFCD00015503isopropylisocyanideisopropylisonitrile

이름 더 보기

I-프로필리소시아나이드1-Propylisocyanide2-IsonitrilopropaneIsopropyl-isonitrileisopropylcarbylaminei-Propylisocyanide,99%Isopropyl isocyanide 97%

isopropyl isonitrileisopropylisoni-trile2-Isocyano-propaneiso-propyl isonitrileSCHEMBL295079CHEMBL4061178MJZUMMKYWBNKIP-UHFFFAOYSA-NAKOS015912693

데이터베이스 식별자

CAS: 598-45-8
PubChem CID: 150783
DTXSID: DTXSID30208532
ChEMBL: CHEMBL4061178
EC Number: 633-124-4
Nikkaji: J6.791A

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 4.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 5
형식 전하: 0
복잡도: 55.3

물리화학적 성질

끓는 점: 75 °C · 75 °C(lit.)
밀도: 0.733 g/mL · 0.733 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.371(lit.)
인화점: 69 °F · 69 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
Specific Gravity: 0.7596 · 0.7596
색상: 무색의
안정성: 냉각
InChI: 1S/C4H7N/c1-4(2)5-3/h4H,1-2H3
InChIKey: MJZUMMKYWBNKIP-UHFFFAOYSA-N
SMILES: CC(C)[N+]#[C-]

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P316, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

안전 데이터

wgk: 3
ridadr: UN 1992 3/PG 2
risk_code: 11-23/24/25
hazard_code: F,T
safety_code: 16-23-26-33-36/37/39-45
위험 등급: 3, 6.1
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 2건

용도Isopropyl isocyanide may be used in the preparation of:Ugi ligand A2C11I1, which is employed in the solid-phase Ugi synthesis.Pentafluorophenyl (PFP) functional monomers, via Passerini reaction.Dinuclear copper complex [Cu2(μ-PiPr2bipy)2{μ-CNCH(CH3)2}](PF6)2 [PiPr2bipy = 6-(diisopropylphosphanyl)-2,2′-bipyridine].(3E)-(Imino)thiaisoindoline 1,1-dioxide derivative.N,N′-diisopropylcarbodiimide (DIC) analog via reaction with propan-2-amine.1-t-butyl-2-isopropyldiaziridinone via reaction with 2-methyl-2-nitrosopropaneisopropyl isocyanate via reaction with ozone1-phthalimidoazetidines via [1+3]cycloaddition reaction with 1-pththalimidoaziridines

일반 설명Isopropyl isocyanide is an alkyl isocyanide.

제조 방법 · 1건

To a flask containing 100 ml (0.85 mole) of distilled quinoline is added with stirring 41 gm (0.214 mole) of /7-toluenesulfonyl chloride (see Note), and the solution is warmed to 75°C. Then 18.4 gm (0.212 mole) of isopropylformamide is added and the pressure of the system is reduced to 70 mm Hg. The isopropylisonitrile as it forms distills into a liquid nitrogencooled receiver. (Dry ice is not as effective but may be used.) The product is redistilled to afford 4.2 gm (30%), b.p. 88-89°C (735 mm Hg).