기본 정보
- 표준 SMILES
CC(C)(O)C#N- InChIKey
MWFMGBPGAXYFAR-UHFFFAOYSA-N- 분자식
- C4H7NO
- 평균 분자량
- 85.1 g/mol
- 단동위원소 질량
- 85.05276385
이름 및 식별자
- 우선 이름
- Acetone Cyanohydrin
- IUPAC
- 2-hydroxy-2-methylpropanenitrile
- 현지명
- 아세톤시아노히드린
- 영어명
- Acetone cyanohydrin
- 분자식
- C4H7NO
- 분자량
- 85.1
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
75-86-5- PubChem CID
- 6406
- DTXSID
DTXSID7025427- ChEMBL
CHEMBL1231861- ChEBI
CHEBI:15348- UNII
- CO1YOV1KFI
- EC Number
- 200-909-4
- Nikkaji
- J1.468K
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 44 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 87
물리화학적 성질
- 녹는점
- -19 °C · -19 °C (lit.)
- 끓는 점
- 82 °C/23 · 82 °C/23 mmHg (lit.)
- 밀도
- 0.932 g/mL · 0.932 g/mL at 25 °C (lit.)
- 증기압
- 0.3 psi · 0.3 psi ( 20 °C)
- 굴절률
- 20 · n20/D 1.399(lit.)
- 인화점
- 147 °F · 147 °F
- 저장 조건
- Refrigerator
- 용해도
- very soluble in water, alcohol, and ether; slightly soluble in petroleum ether
- 산도 계수 (pKa)
- 11.45 · 11.45±0.29(Predicted)
- 물리적 상태
- 액체
- 색상
- 무색~황색으로 투명함
- 폭발한계
- 11 % · 11%
- 수용성
- 혼용 가능
- Merck
- 13 · 13,68
- Henry's Law Constant
- 8 · 8.0×101 mol/(m3Pa) at 25℃, HSDB (2015)
- InChI
- 1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
- InChIKey
- MWFMGBPGAXYFAR-UHFFFAOYSA-N
- SMILES
- CC(C)(O)C#N
- NIST
- 2 · Propanenitrile, 2-hydroxy-2-methyl-(75-86-5)
- EPA
- Acetone cyanohydrin (75-86-5)
- ECETOC JACC REPORT
- Acetone cyanohydrin (75-86-5)
화학적 성질
Acetone cyanohydrin is a flammable, colorless to light yellow liquid. Almond-like odor.
안전 및 규제
안전 데이터
- OEL
- Ceiling: 1 ppm (4 mg/m3) [15-minute]
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- OD9275000
- ridadr
- UN 1541
- 독성
- LD50 orally in rats: 0.17 g/kg (Smyth)
- HS 번호
- 29269095
- risk_code
- 26/27/28-50-50/53
- hazard_code
- T+,N
- safety_code
- 27-45-60-61-7/9
- 포장분류
- I
- 위험 등급
- 6.1
- 기존화학 물질
- 2008-1-583
- Hazard Classifications
- Acute Tox. 1 DermalAcute Tox. 2 InhalationAcute Tox. 2 OralAquatic Acute 1Aquatic Chronic 1
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- 유해 물질 데이터
- 75-86-5(Hazardous Substances Data)
- 함량 및 규제정보
- 물질구분: 유독물질; 혼합물(제품)함량정보: 아세톤 시아노히드린 및 이를 1% 이상 함유한 혼합물
- 유해화학물질 필터링
- 2008-1-583
화학 및 산업
응용 분야
개요Acetone cyanohydrin is an organic compound used in the production of methyl methacrylate, the monomer of the transparent plastic polymethyl methacrylate (PMMA), also known as acrylic. Acetone cyanohydrin is a flammable colourless liquid with a faint odour of bitter almond. It is incompatible with sulphuric acid. Acetone cyanohydrin readily undergoes decomposition by water to form hydrogen cyanide and acetone. Cassava tubers contain linamarin, a glucoside of acetohydrin, and the enzyme linamarinase for hydrolysing the glucoside. Crushing the tubers releases these compounds and produces acetone cyanohydrin, which is potentially lethally toxic. Acetone cyanohydrin is classified as an extremely hazardous substance in the U.S. Emergency Planning and Community Right-to- Know Act. The principal hazards of acetone cyanohydrin arise from its ready decomposition on contact with water, which releases highly toxic hydrogen cyanide.
용도Acetone cyanohydrin is used to make methyl methacrylate; in the production of pharmaceuticals, foaming agents, and insecticides; and to produce polymerization initiators.
일반 설명A colorless liquid. Flash point 165°F. Lethal by inhalation and highly toxic or lethal by skin absorption. Density 7.8 lb / gal (less dense than water). Vapors heavier than air. Produces toxic oxides of nitrogen during combustion.
제조 방법
생산 방법Acetone cyanohydrin is formed by adding acetone to sodium or potassium cyanide in water and treating with H2S04 or by reaction of acetone with hydrogen cyanide (HSDB 1988; Windholz et al 1983). Technical acetone cyanohydrin may contain as much as 0.2% free hydrogen cyanide. U.S. production in 1984 is estimated at 546,000 tons (HSDB 1988).
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