1,1,3,3-테트라메틸부틸이소시아나이드
1,1,3,3-Tetramethylbutyl isocyanide
기본 정보
- CAS
14542-93-9- 표준 SMILES
[C-]#[N+]C(C)(C)CC(C)(C)C- InChIKey
YVPXQMYCTGCWBE-UHFFFAOYSA-N- 분자식
- C9H17N
- 평균 분자량
- 139.24 g/mol
- 단동위원소 질량
- 139.13609955
이름 및 식별자
- 우선 이름
- 1,1,3,3-Tetramethylbutyl isocyanide
- IUPAC
- 2-isocyano-2,4,4-trimethylpentane
- 현지명
- 1,1,3,3-테트라메틸부틸이소시아나이드
- 영어명
- 1,1,3,3-Tetramethylbutyl isocyanide
- 분자식
- C9H17N
- 분자량
- 139.24
이름 및 동의어
1,1,3,3-Tetramethylbutyl isocyanidePentane, 2-isocyano-2,4,4-trimethyl-Walborsky's reagent1,1,3,3-TetramethylbutylisonitrileNSC 141688Butyl isocyanide, 1,1,3,3-tetramethyl-EINECS 238-577-8DTXSID9065784tertOctyl isocyanidetertOctyl isonitrileRefChem:4096332Isocyano2,4,4trimethylpentane
이름 더 보기
1,1,3,3-테트라메틸부틸이소시아나이드2-isocyano-2,4,4-triMethylpentaneWALBORSKY REAGENTTERT-OCTYLISONITRILETERT-OCTYL ISOCYANIDE2-isocyano-2,4,4-trimethyl-pentan1,1,3,3-TETRAMETHYLBUTYL ISOCYANIDE FOR
DTXCID4034730Pentane, 2isocyano2,4,4trimethyl1,1,3,3Tetramethylbutylisonitrile1,1,3,3Tetramethylbutyl isocyanateButyl isocyanide, 1,1,3,3tetramethylButyl isocyanide, 1,1,3,3tetramethyl (8CI)Butyl isocyanide, 1,1,3,3-tetramethyl-(8CI)14542-93-9
데이터베이스 식별자
- CAS
14542-93-9- PubChem CID
- 26725
- DTXSID
DTXSID9065784- ChEMBL
CHEMBL5567109- UNII
- 9EVN2N5TVN
- Nikkaji
- J108.673A
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 4.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 151
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
Physical DescriptionClear colorless liquid; [Acros Organics MSDS]
물리화학적 성질
- 끓는 점
- 55 · 55-57 °C11 mm Hg(lit.)
- 밀도
- 0.794 g/mL · 0.794 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.422(lit.)
- 인화점
- 125 °F · 125 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- insol water; sol common organic solvents
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- BRN
- 2076559 · 2076559
- InChI
- InChI=1S/C9H17N/c1-8(2,3)7-9(4,5)10-6/h7H2,1-5H3
- InChIKey
- YVPXQMYCTGCWBE-UHFFFAOYSA-N
- SMILES
- C(C(C)(C)C)C(C)(C)[N+]#[C-]
- EPA
- 2 · Pentane, 2-isocyano-2,4,4-trimethyl- (14542-93-9)
화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
유해성 정보
Regulatory Information1,1,3,3-Tetramethylbutyl isocyanide: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Harmful by ingestion, inhalation, and skin absorption (may be metabolized to cyanide); [Acros Organics MSDS] See Ethyl isocyanide.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- HS 번호
- 2929 90 00
- risk_code
- 10-20/21/22
- hazard_code
- Xn
- safety_code
- 23-36/37
- 포장분류
- III
- 위험 등급
- 3.2
- F 고인화성물질
- 10-21
- Hazard Classifications
- Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
용도 및 제조
General Manufacturing InformationPentane, 2-isocyano-2,4,4-trimethyl-: INACTIVE
응용 분야
용도1,1,3,3-Tetramethylbutyl isocyanide was used in the synthesis of substituted furans and imides.
제조 방법
To a stirred solution of 83.0 g (0.528 mole) of N-(l,l,3,3-tetramethylbutyl) formamide in 11 of DMF was added dropwise, under a nitrogen atmosphere, a solution made up of thionyl chloride (40.3 ml, 0.55 mole) dissolved in 150 ml of DMF. The addition was at such a rate that the temperature did not exceed -50°C. After the addition, the cooling bath was removed momentarily to allow the temperature to increase to -35°C and then it was replaced while 118.0 g (1.11 mole) of sodium carbonate (anhydrous grade) was added. Then the cooling bath was removed and the reaction mixture was diluted with ice-cold water in a separatory funnel and then extracted with pentane. The pentane extract was dried over sodium sulfate and concentrated, and the product distilled to yield 68.4 g (93% yield), b.p. 55.5-56.6°C (11 mm). Infrared spectrum (neat) 2110 c m " 1 (s); nmr (neat) 51.08 [s, 9, C(CH3) 2] , 1.43 [t, 6, J = 2Hz, C(CH3) 2] , 1.58 (t, 2, J = 2.3 Hz, CH2).
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