N-부틸이소시아나이드

Butyl isocyanide

HCID 76008CAS 2769-64-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: [C-]#[N+]CCCC
InChIKey: FSBLVBBRXSCOKU-UHFFFAOYSA-N
분자식: C5H9N
평균 분자량: 83.13 g/mol
단동위원소 질량: 83.07349929

이름 및 식별자

우선 이름: Butyl isocyanide
IUPAC: 1-isocyanobutane
현지명: N-부틸이소시아나이드
영어명: N-BUTYLISOCYANIDE
분자식: C5H9N
분자량: 83.13

이름 및 동의어

n-Butyl isocyanide2769-64-4Butyl isocyanide1-isocyanobutaneN-BUTYLISOCYANIDE2T7Q0CK9IFDTXSID50182047RefChem:122262DTXCID60104538220-458-7Butane, 1-isocyano-EINECS 220-458-7

이름 더 보기

N-부틸이소시아나이드n-C4H9NCHANSA ISN-0088Butylisonitrilebutyl carbylamine1-BUTYLISOCYANIDEBIO-FARMA BF000783Butyl isocyanide 97%

MFCD00000008UNII-2T7Q0CK9IFbu-tylisonitrilebutyl isonitrilen-butylisonitrilen-butyl isonitrileSCHEMBL373260SCHEMBL5635762

데이터베이스 식별자

CAS: 2769-64-4
PubChem CID: 76008
DTXSID: DTXSID50182047
UNII: 2T7Q0CK9IF
EC Number: 220-458-7
Nikkaji: J117.151H

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 4.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 6
형식 전하: 0
복잡도: 57.6

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds

Physical DescriptionClear colorless liquid with a stench; [Sigma-Aldrich MSDS]

물리화학적 성질

끓는 점: 117.25 °C · 117.25°C (estimate)
밀도: 0.795 g/mL · 0.795 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.396(lit.)
인화점: 69 °F · 69 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 무색~황색으로 투명함
안정성: 냉각
InChI: 1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3
InChIKey: FSBLVBBRXSCOKU-UHFFFAOYSA-N
SMILES: CCCC[N+]#[C-]

화학적 성질

CLEAR COLOURLESS TO YELLOW LIQUID

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, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryMay cause irritation; Harmful by ingestion, inhalation, and skin absorption; [Sigma-Aldrich MSDS] See Ethyl isocyanide.

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

독성 정보

Adverse EffectsOther Poison - Chemical Asphyxiant

안전 데이터

wgk: 3
ridadr: UN 1993 3/PG 2
HS 번호: 29299000
risk_code: 11-20/21/22-37
hazard_code: F,Xn
safety_code: 7-16-23-36/37/39
Hazard Classifications: Acute Tox. 4 OralFlam. Liq. 2
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 1건

용도Butyl isocyanide was used to study the crystal structure of carbon monoxide dehydrogenases-II isolated from Carboxydothermus hydrogenoformans. It was used to probe the mechanism of NO activation of the hemoprotein soluble guanylate cyclase. .