기본 정보
- 표준 SMILES
C1OCOCO1- InChIKey
BGJSXRVXTHVRSN-UHFFFAOYSA-N- 분자식
- C3H6O3
- 평균 분자량
- 90.08 g/mol
- 단동위원소 질량
- 90.03169405
개요
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.
이름 및 식별자
- 우선 이름
- 1,3,5-Trioxane
- IUPAC
- 1,3,5-trioxane
- 현지명
- 1,3,5-트리옥세인
- 영어명
- 1,3,5-trioxane
- 분자식
- C3H6O3
- 분자량
- 90.08
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
110-88-3- PubChem CID
- 8081
- DTXSID
DTXSID4021925- ChEMBL
CHEMBL1495792- ChEBI
CHEBI:38043- UNII
- 46BNU65YNY
- EC Number
- 203-812-5
- Nikkaji
- J2.452J
물성
구조 계산 물성
- XLogP
- -0.4
- 극성 표면적
- 27.7 Ų
- 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
실험 및 물리화학적 성질
Pesticides
Fungicides
Active substance -> EU Pesticides database: Not approved
Density
1.17 at 149 °F (NTP, 1992) - Denser than water; will sink
1.17 @ 65 °C
Color/Form
CRYSTALLINE SOLID
RHOMBIC NEEDLES FROM ETHER
WHITE
Solubility
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 °C; EASILY SOL IN ALC, KETONES, ETHER, ACETONE, ORG SOLVENTS, CHLORINATED & AROMATIC HYDROCARBONS; SLIGHTLY SOL IN PENTANE, PETROLEUM ETHER, LOWER PARAFFINS
SOL IN BENZENE, CARBON TETRACHLORIDE, CHLOROFORM, CARBON DISULFIDE
Flash Point
113 °F (NTP, 1992)
45 °C
45 °C
Boiling Point
238.1 °F at 759 mmHg (NTP, 1992)
114.5 °C @ 759 MM HG
Melting Point
147 °F (NTP, 1992)
64 °C
Vapor Pressure
13 mmHg at 77 °F (NTP, 1992)
13.0 [mmHg]
물리화학적 성질
- 녹는점
- 59 · 59-62 °C(lit.)
- 끓는 점
- 112 · 112-115 °C
- 밀도
- 1.17 · 1.17
- 증기압
- 7.5 hPa · 7.5 hPa (20 °C)
- 굴절률
- 1.4168 · 1.4168 (estimate)
- 인화점
- 113 °F · 113 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 221 g/L · 221g/L
- 물리적 상태
- 결정 또는 결정질 플레이크
- 색상
- 무색~백색
- 폭발한계
- 3.6 · 3.6-28.7%(V)
- 수용성
- 221 g/L · 221g/L(25℃)
- 비열
- 1.24 J/ · Cp(crystal): 1.24 J/(g·K), at 25℃
- Merck
- 14 · 14,9734
- BRN
- 102769 · 102769
- Henry's Law Constant
- 9.6 · 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 · 1,3,5-Trioxane(110-88-3)
- EPA
- 1 · 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
GHS Classification
Danger
H228: 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)
Danger
H228 (100%): 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)
유해성 정보
Regulatory Information
Chemical: 1,3,5-Trioxane
Regulation (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)
2002/2076
Status: Active Update: 13-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/15244
1,3,5-Trioxane: Does not have an individual approval but may be used under an appropriate group standard
Fire Potential
MODERATE FIRE RISK.
VOLATILE SOLID THAT GIVES OFF FLAMMABLE VAPOR OF FORMALDEHYDE WHEN HEATED. /PARAFORMALDEHYDE/
Hazards Summary
Cyclic trimer of formaldehyde; [Merck Index] A respiratory tract irritant; [eChemPortal: ESIS] Slowly releases formaldehyde at body temperature; Has same toxicity as formaldehyde after absorption into the body; [HSDB] A respiratory tract irritant; A severe skin and eye irritant; [MSDSonline] See Formaldehyde.
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.
NFPA Hazard Classification
2 - Materials that, under emergency conditions, can cause temporary incapacitation or residual injury.
2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.
0 - Materials that in themselves are normally stable, even under fire conditions.
안전 및 보호
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Fire Fighting Procedures
USE WATER SPRAY, CARBON DIOXIDE, DRY CHEM OR "ALCOHOL" FOAM. WATER SPRAY MAY BE USED TO FLUSH SPILLS AWAY FROM EXPOSURES. /PARAFORMALDEHYDE/
WATER SPRAY MAY BE USED TO EXTINGUISH THE FIRE BECAUSE MATERIAL CAN BE COOLED BELOW ITS FLASH POINT.
ALCOHOL FOAM.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Incineration & landfill: Mix with a combustible solvent and incinerate using an afterburner or bury in an approved landfill.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
독성 정보
Human Toxicity Excerpts
MALE & FEMALE 4TH YR DENTAL STUDENTS SHOWED HIGH INCIDENCE OF LATENT ALLERGIES, 65% COMPARED TO 13.6% FOR SAME STUDENTS @ END OF 2ND YR. ATTRIBUTED TO EXPOSURE TO ALLERGY-PRODUCING SUBSTANCES SUCH AS TRIOXYMETHYLENE.
SAME INTERNAL TOXICITY AS FORMALDEHYDE, WHICH IT SLOWLY RELEASES AT BODY TEMP.
SEE FORMALDEHYDE. SYMPTOMATOLOGY: A. INHALATION. 1. IRRITATION OF MUCOUS MEMBRANES, ESP OF EYES, NOSE & UPPER RESP TRACT. 2. WITH HIGHER CONCN, COUGH, DYSPHAGIA, BRONCHITIS, PNEUMONIA, EDEMA OR SPASM OF LARYNX. /FORMALDEHYDE/
SEE FORMALDEHYDE. SYMPTOMATOLOGY: B. INGESTION. 1. ...PAIN IN MOUTH, PHARYNX & STOMACH. 2. NAUSEA, VOMITING, HEMATEMESIS, ABDOMINAL PAIN, &...DIARRHEA (WHICH MAY BE BLOODY). 3. ...SHOCK. 4. DIFFICULT MICTURITION, HEMATURIA, ANURIA. 5. VERTIGO, CONVULSIONS...COMA. 6. DEATH DUE TO RESP FAILURE. /FORMALDEHYDE/
SEE FORMALDEHYDE. SYMPTOMATOLOGY: SKIN CONTACT. 1. IRRITATION & HARDENING OF SKIN. STRONG SOLN PRODUCE COAGULATION NECROSIS. 2. DERMATITIS & HYPERSENSITIVITY FROM PROLONGED EXPOSURE. /FORMALDEHYDE/
Antidote and Emergency Treatment
SEE FORMALDEHYDE. 1. ADMIN BY MOUTH 1 OR MORE OF FOLLOWING: WATER, MILK, 0.2% AMMONIA WATER...AMMONIUM ACETATE (3 TEASPOONSFUL IN WATER), EGG WHITES, ACTIVATED CHARCOAL. AMMONIUM SALTS ARE PROBABLY BEST BECAUSE THEY TRANSFORM FORMALDEHYDE INTO METHENAMINE... /FORMALDEHYDE/
SEE FORMALDEHYDE. 2. DEMULCENTS: MILK, EGGS, ALUMINUM HYDROXIDE GELS. 3. MORPHINE FOR CONTROL OF PAIN... 4. COMBAT SHOCK BY IV ADMIN OF ISOTONIC SALINE, PLASMA, OR WHOLE BLOOD... 5. TO CORRECT ACIDOSIS, GIVE SODIUM BICARBONATE OR M/6 SODIUM LACTATE SOLN IV... 6. ARTIFICIAL RESP, IF INDICATED... /FORMALDEHYDE/
SEE FORMALDEHYDE. 7. PENICILLIN OR OTHER ANTIBIOTIC IF INFECTION APPEARS... 8. WASH AFFECTED SKIN WITH LARGE QUANTITIES OF SOAP & WATER. LAB. URINALYSIS MAY REVEAL RED BLOOD CELLS (SOMETIMES GROSS HEMATURIA) & CASTS. /FORMALDEHYDE/
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- YK0350000
- ridadr
- UN 1325 4.1/PG 2
- 독성
- LD50 orally in Rabbit: 8190 mg/kg LD50 dermal Rabbit > 3980 mg/kg
- HS 번호
- 2912 50 00
- risk_code
- 11-37-63
- hazard_code
- F,Xn
- safety_code
- 36/37-46
- 포장분류
- III
- 위험 등급
- 4.1
- 기존화학 물질
- KE-34722
- 자연 발화 온도
- 777 °F
- Hazard Classifications
- Flam. Sol. 1Repr. 2STOT SE 3
- 스토리지 클래스
- 4.1B - Flammable solid hazardous materials
- 유해 물질 데이터
- 110-88-3(Hazardous Substances Data)
화학 및 산업
약리 정보
용도 및 제조
Uses
Used for organic synthesis, as a disinfectant, and in fuel; [Hawley]
Using Disinfectants or Biocides [Category: Clean]
ORG SYNTHESIS; DISINFECTANT; NONLUMINOUS, ODORLESS FUEL
General Manufacturing Information
Plastics Material and Resin Manufacturing
1,3,5-Trioxane: ACTIVE
SYM-TRIOXANE...A TRIMER OF FORMALDEHYDE; NOT TO BE CONFUSED WITH PARAFORMALDEHYDE...WHICH CONSISTS OF 8 OR MORE FORMALDEHYDE UNITS.
IN NON-AQ SYSTEMS, READILY CONVERTED TO MONOMERIC FORMALDEHYDE BY SMALL CONCN STRONG ACIDS @ RATE DETERMINED BY ACID CONCN.
SUBLIMABLE PERFUME COMPOUNDS CONTAIN TRIOXYMETHYLENE.
CYCLIC ETHERS SUCH AS SYM-TRIOXANE ARE USED TO PREVENT DECOMP OF HALOAMIDE ANTIMICROBIAL AGENTS, SUCH AS DBNPA.
응용 분야
용도1,3,5-Trioxane is used in organic chemical processes such as aldol condensation of amides and syntheses of chloromethyl esters or other plastics.
일반 설명Transparent 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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A saturated organic heteromonocyclic parent that is cyclohexane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms.
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