기본 정보
- CAS
288-14-2- 표준 SMILES
c1cnoc1- InChIKey
CTAPFRYPJLPFDF-UHFFFAOYSA-N- 분자식
- C3H3NO
- 평균 분자량
- 69.06 g/mol
- 단동위원소 질량
- 69.02146372
이름 및 식별자
- 우선 이름
- Isoxazole
- IUPAC
- 1,2-oxazole
- 현지명
- 이소옥사졸
- 영어명
- Isoxazole
- 분자식
- C3H3NO
- 분자량
- 69.06
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
288-14-2- PubChem CID
- 9254
- DTXSID
DTXSID7059775- ChEMBL
CHEMBL13257- ChEBI
CHEBI:35595- UNII
- 00SRW0M6PW
- EC Number
- 206-018-7
- Nikkaji
- J2.565H
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 26 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 5
- 형식 전하
- 0
- 복잡도
- 30
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- -67.1 °C · -67.1°C
- 끓는 점
- 93 · 93-95 °C(lit.)
- 밀도
- 1.078 g/mL · 1.078 g/mL at 25 °C(lit.)
- 증기 밀도
- 2.4 · 2.4 (vs air)
- 굴절률
- 20 · n20/D 1.427(lit.)
- 인화점
- 48 °F · 48 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 167 g/L · 167g/L
- 산도 계수 (pKa)
- -2 · -2.0(at 25℃)
- 물리적 상태
- 투명한 액체
- 색상
- 무색~연황색
- BRN
- 103773 · 103773
- Henry's Law Constant
- 4 · 4.0×10-1 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- InChI
- 1S/C3H3NO/c1-2-4-5-3-1/h1-3H
- InChIKey
- CTAPFRYPJLPFDF-UHFFFAOYSA-N
- SMILES
- c1cnoc1
- NIST
- Isoxazole(288-14-2)
- EPA
- Isoxazole (288-14-2)
화학적 성질
A colorless liquid resembling pyridine. It is soluble in water at room temperature up to six times its volume.
안전 및 규제
GHS 분류
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids];H314 (69.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (68.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 151 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
규제 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 2
- HS 번호
- 29349990
- risk_code
- 11
- hazard_code
- F,Xi
- safety_code
- 16-23/33-33-29-7/9
- 포장분류
- II
- 위험 등급
- 3
- F 고인화성물질
- 10
- 위험 참고 사항
- Highly Flammable
- Hazard Classifications
- Flam. Liq. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
용도 및 제조
응용 분야
개요Isoxazole, an important class of heterocycles, is a five membered heterocyclic compound that exhibits various pharmacological actions. It is present in some natural products such as ibotenic acid and is also used as a foundation for several drugs such as the COX-2 inhibitor valdecoxib and anti-inflammatory drugs. Isoxazoles are largely applied in the area of pharmaceuticals and therapeutics, including insecticidal, antibacterial, antibiotic, antitumour, antifungal, antituberculosis, anticancer and ulcerogenic. Besides, it has a great effect on reducing blood glucose, eliminating pain, resisting inflammation, killing harmful bacteria, controlling and reducing the risk of HIV.
용도Natural insecticide.
일반 설명Isoxazole(288-14-2) are described as inhibitors of acetylcholinesterase (AChE). Isoxazole ligands bind to and inhibit the Sxc- antiporter.
제조 방법
Isoxazoles can be synthesized by various methods, such as the 1,3-dipolar cycloaddition reaction of nitrile oxides with alkynes, the reaction of hydroxylamine with 1,3-diketones or propiolic acid derivatives, etc.www.organic-chemistry.org
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
추가 설명
정의ChEBI: Isoxazole is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing three carbon atoms and an oxygen and nitrogen atom adjacent to each other. It is the parent of the class of isoxazoles. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of isoxazoles.
관련 반응
화합물 노트
불러오는 중…