1,3,5-트리옥세인
1,3,5-트라이옥세인 · 대칭구조-트리옥산 · 메타포름알데히드 · 트리옥산 · 트리포름올 · 1,3,5-트리옥산 · 1,3,5-트리옥세인 · S-트리옥산
식별자 및 물리적 특성
| CAS No. | 110-88-3 |
|---|---|
| 분자식 | C3H6O3 |
| 평균 분자량 | 90.08 g/mol |
| 단동위원소 질량 | 90.03169405 g/mol |
| SMILES | C1OCOCO1 |
| InChIKey | BGJSXRVXTHVRSN-UHFFFAOYSA-N |
| PubChem CID | 8081 |
| ChEMBL | CHEMBL1495792 |
| ChEBI | CHEBI:38043 |
| EC No. | 203-812-5 |
| DTXSID | DTXSID4021925 |
| 현지명 | 1,3,5-트리옥세인 |
화학 및 물리적 성질
| XLogP | -0.4 |
|---|---|
| 극성 표면적 | 27.7 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 6 |
| 형식 전하 | 0 |
| 복잡도 | 21.5 |
| 물질 분류 | Other Classes -> Aldehydes |
| SpringerMaterials Properties | Dunham energy parameter |
| 농약 | FungicidesActive substance -> EU Pesticides database: Not approved |
| 냄새 | CHARACTERISTIC CHLOROFORM-LIKE ODOR |
| 밀도 | 1.17 at 149 °F (NTP, 1992) - Denser than waterwill sink1.17 @ 65 °C |
| Color/Form | CRYSTALLINE SOLIDRHOMBIC NEEDLES FROM ETHERWHITE |
| 용해도 | greater than or equal to 100 mg/mL at 68 °F (NTP, 1992)SOL IN WATER: 17.2 G/100 ML @ 18 °C, 21.2 @ 25 °CEASILY SOL IN ALC, KETONES, ETHER, ACETONE, ORG SOLVENTS, CHLORINATED & AROMATIC HYDROCARBONSSLIGHTLY SOL IN PENTANE, PETROLEUM ETHER, LOWER PARAFFINSSOL IN BENZENE, CARBON TETRACHLORIDE, CHLOROFORM, CARBON DISULFIDE221g/L |
| 인화점 | 113 °F (NTP, 1992)45 °C |
| 끓는 점 | 238.1 °F at 759 mmHg (NTP, 1992)114.5 °C @ 759 MM HG112-115 °C |
| 녹는점 | 147 °F (NTP, 1992)64 °C59-62 °C(lit.) |
| 증기 밀도 | 3.1 (NTP, 1992) - Heavier than airwill sink (Relative to Air) |
| 증기압 | 13 mmHg at 77 °F (NTP, 1992)13.0 [mmHg]7.5 hPa (20 °C) |
| 굴절률 | 1.4168 (estimate) |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 결정 또는 결정질 플레이크 |
| 색상 | 무색~백색 |
| 폭발한계 | 3.6-28.7%(V) |
| 용해도 | 221g/L(25℃) |
| 비열 | Cp(crystal): 1.24 J/(g·K), at 25℃ |
| Merck | 14,9734 |
| BRN | 102769 |
| 헨리 상수 | 9.6×10-1 mol/(m3Pa) at 25℃, Yaws (2003) |
| InChI | 1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2 |
| InChIKey | BGJSXRVXTHVRSN-UHFFFAOYSA-N |
| SMILES | C1OCOCO1 |
| NIST | 1,3,5-Trioxane(110-88-3) |
| EPA | 1,3,5-Trioxane (110-88-3) |
화학적 성질
Trioxane is a most unusual chemical. It is an excellent solvent for many classes of materials. Concentrated aqueous solutions of trioxane have solvent properties which are not possessed by trioxane itself. Molten trioxane dissolves numerous organic compounds, such as naphthalene, urea, camphor, dichlorobenzene, etc. It is stable in alkaline or neutral solutions, yet it is depolymerized to formaldehyde by small amounts of strong acid or acid-forming materials, and the rate of depolymerization can be readily controlled.
안전 및 규제
| GHS 분류 | DangerH228: Flammable solid [Danger Flammable solids]P203, P210, P240, P241, P261, P271, P280, P304+P340, P318, P319, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)H228 (100%): Flammable solid [Danger Flammable solids] |
|---|---|
| 규제 정보 | Chemical: 1,3,5-TrioxaneRegulation (EC) No 1935/2004 (amended)1,3,5-Trioxane is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3,5-Trioxane are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)2002/2076Status: Active Update: 13-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/152441,3,5-Trioxane: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - 1,3,5-Trioxane: Human health tier II assessment |
| 운송 라벨(DOT) | Flammable Solid |
| 화재 위험 | This chemical is combustible. (NTP, 1992) |
| 화재 가능성 | MODERATE FIRE RISK.VOLATILE SOLID THAT GIVES OFF FLAMMABLE VAPOR OF FORMALDEHYDE WHEN HEATED. /PARAFORMALDEHYDE/ |
| 건강 유해성 | ACUTE/CHRONIC HAZARDS: This compound is toxic and flammable. It can emit toxic fumes on contact with acid or acid fumes. (NTP, 1992) |
| 유해성 요약 | Cyclic trimer of formaldehyde[Merck Index] A respiratory tract irritant[eChemPortal: ESIS] Slowly releases formaldehyde at body temperatureHas same toxicity as formaldehyde after absorption into the body[HSDB] A respiratory tract irritantA severe skin and eye irritant[MSDSonline] See Formaldehyde. |
| 반응성 그룹 | Ethers |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | 1,3,5-TRIOXANE is stable under normal laboratory conditions but is unstable in the presence of acids, which initiate polymerization. Sublimes readily. May react with oxidizing matter (NTP, 1992). A stable polymeric product of formaldehyde that in the presence of strong aqueous acids will depolymerize (reforming the parent formaldehyde). Inert to strong alkalis. Readily converted in non aqueous solutions to the monomeric formaldehyde by small concentrations of acid---the rate of conversion is directly proportional to the concentration of the acid. |
용도
용도
1,3,5-Trioxane is used in organic chemical processes such as aldol condensation of amides and syntheses of chloromethyl esters or other plastics.
일반 설명
Transparent crystals or white crystalline solid with a pleasant odor resembling the odor of chloroform. Melts at 62°C; boils at 115°C without polymerization. The cyclic trimer of formaldehyde.