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1,3,5-트리옥세인

1,3,5-Trioxane

HCID 8081
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
110-88-3
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

1,3,5-TRIOXANEs-Trioxane110-88-3TrioxymethyleneTrioxaneMetaformaldehydeTriformolFormaldehyde, trimerTrioxansym-Trioxane1,3,5-TrioxacyclohexaneAldeform
이름 더 보기
1,3,5-트라이옥세인대칭구조-트리옥산메타포름알데히드트리옥산트리포름올1,3,5-트리옥산1,3,5-트리옥세인S-트리옥산트리옥시메틸렌1,3,5-트라이옥산트라이옥시메틸렌Paraformal
Marvosans-TrixaneTriossimetileneTrioxymethyleenTrioxymethylenTrioxin1,3,5-TrioxanDTXSID4021925

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 물성보충 중

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

Chemical ClassesOther Classes -> Aldehydes
SpringerMaterials PropertiesDunham energy parameter
Pesticides · 2건

Fungicides

Active substance -> EU Pesticides database: Not approved

OdorCHARACTERISTIC CHLOROFORM-LIKE ODOR
Density · 2건

1.17 at 149 °F (NTP, 1992) - Denser than water; will sink

1.17 @ 65 °C

Color/Form · 3건

CRYSTALLINE SOLID

RHOMBIC NEEDLES FROM ETHER

WHITE

Solubility · 3건

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 · 3건

113 °F (NTP, 1992)

45 °C

45 °C

Boiling Point

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

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 · 6건

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

Other Safety InformationIMAP assessments - 1,3,5-Trioxane: Human health tier II assessment
DOT LabelFlammable Solid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Fire Potential · 2건

MODERATE FIRE RISK.

VOLATILE SOLID THAT GIVES OFF FLAMMABLE VAPOR OF FORMALDEHYDE WHEN HEATED. /PARAFORMALDEHYDE/

Health HazardsACUTE/CHRONIC HAZARDS: This compound is toxic and flammable. It can emit toxic fumes on contact with acid or acid fumes. (NTP, 1992)

화학 및 산업

약리 정보

Metabolism/MetabolitesSAME INTERNAL TOXICITY AS FORMALDEHYDE, WHICH IT SLOWLY RELEASES AT BODY TEMP.

용도 및 제조

Uses · 3건

Used for organic synthesis, as a disinfectant, and in fuel; [Hawley]

Using Disinfectants or Biocides [Category: Clean]

ORG SYNTHESIS; DISINFECTANT; NONLUMINOUS, ODORLESS FUEL

U.S. Production2023: 150,000,000 - <500,000,000 lb
Consumer UsesIntermediate
Industry UsesMonomers
Methods of Manufacturing... BY DISTILLATION OF FORMALDEHYDE WITH AN ACID CATALYST, & EXTRACTION WITH SOLVENT.
General Manufacturing Information · 6건

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.

관련 반응

73건
반응 기록 만들기
HRID 15503 반응식
HRID 15503반응물로uspto-grants-2010_06
HRID 23919 반응식
HRID 23919반응물로uspto-grants-2005_02
HRID 48531 반응식
HRID 48531반응물로uspto-grants-2004_03
HRID 48532 반응식
HRID 48532반응물로uspto-grants-2004_03
HRID 48533 반응식
HRID 48533반응물로uspto-grants-2004_03
HRID 48534 반응식
HRID 48534반응물로uspto-grants-2004_03
HRID 48535 반응식
HRID 48535반응물로uspto-grants-2004_03
HRID 48536 반응식
HRID 48536반응물로uspto-grants-2004_03
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· 2건

238.1 °F at 759 mmHg (NTP, 1992)

114.5 °C @ 759 MM HG

Melting Point · 2건

147 °F (NTP, 1992)

64 °C

Vapor Density3.1 (NTP, 1992) - Heavier than air; will sink (Relative to Air)
Vapor Pressure · 2건

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 · 1건

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.

Hazards Summary · 1건

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.

Reactive GroupEthers
Reactivity AlertsHighly Flammable
Reactivity Profile · 1건

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.

Air and Water ReactionsHighly flammable. Water soluble.
NFPA Hazard Classification · 3건

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

Fire FightingFires involving this compound should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

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 · 3건

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.

Storage ConditionsSTORE IN COOL, DRY, WELL-VENTILATED PLACE AWAY FROM SOURCES OF HEAT & IGNITION. SEPARATE FROM COMBUSTIBLES, & ACIDIC, ALKALINE, & OXIDIZING MATERIALS. /PARAFORMALDEHYDE/
Nonfire Spill Response · 1건

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 · 2건

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.

Isolation and EvacuationExcerpt from ERG Guide 133 [Flammable Solids]:
Personal Protective Equipment (PPE) · 1건

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 · 5건

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/

Probable Routes of Human ExposurePARAFORM INTRODUCES BOTH A DUST & A FORMALDEHYDE GAS EXPOSURE... /PARAFORM/
Antidote and Emergency Treatment · 3건

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/

Toxicity DataLC50 (rat) > 10,463 ppm

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)

상·하류 제품 정보

상류 원료

formaldehydePara-포름알데하이드Cyclopentanone, 2-(acetyloxy)-2-아세틸 사이클로 펜타논글루타릭 안하이드라이드글루타르산

하류 제품

Piperonyl chlorideBis(2,3,3,3-tetrachloropropyl) etherChloromethyl iso-propyl ether3,4-(Methylenedioxy)phenylacetonitrileChloromethyl methyl ether아세토클로르2-클로로-5-클로로메틸티오펜글리신water-proofing agent PFChloromethyl butyl ether클로로메틸에틸에테르methyl triC^{9~11^} alkyl ammonium chloride메틸3-메틸-2-부테노에이트1,3,5-트리아진-1,3,5(2H,4H,6H)-트리에탄올

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.