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1,3,5-Trioxan

1,3,5-Trioxane

HCID 8081
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Grundinformationen

CAS
110-88-3
Standard-SMILES
C1OCOCO1
InChIKey
BGJSXRVXTHVRSN-UHFFFAOYSA-N
Summenformel
C3H6O3
Durchschnittliche Molmasse
90,08 g/mol
Monoisotopische Masse
90,03169405

Überblick

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.

Namen und Bezeichner

Bevorzugter Name
1,3,5-Trioxane
IUPAC
1,3,5-trioxane
Lokaler Name
1,3,5-Trioxan
Englischer Name
1,3,5-trioxane
Summenformel
C3H6O3
Molmasse
90.08

Namen und Synonyme

1,3,5-TRIOXANEs-Trioxane110-88-3TrioxymethyleneTrioxaneMetaformaldehydeTriformolFormaldehyde, trimerTrioxansym-Trioxane1,3,5-TrioxacyclohexaneAldeform
Weitere Namen anzeigen
Paraformal
Marvosans-TrixaneTriossimetileneTrioxymethyleenTrioxymethylenTrioxin1,3,5-TrioxanDTXSID4021925

Datenbank-Bezeichner

CAS
110-88-3
PubChem CID
8081
DTXSID
DTXSID4021925
ChEMBL
CHEMBL1495792
ChEBI
CHEBI:38043
UNII
46BNU65YNY
EC Number
203-812-5
Nikkaji
J2.452J

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

XLogP
-0,4
Polarare Oberfläche (TPSA)
27,7 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
0
Schwere Atome
6
Formalladung
0
Komplexität
21,5

Experimentelle und physikochemische Eigenschaften

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

Fungicides

Active substance -> EU Pesticides database: Not approved

OdorCHARACTERISTIC CHLOROFORM-LIKE ODOR
Density · 2 Einträge

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

1.17 @ 65 °C

Color/Form · 3 Einträge

CRYSTALLINE SOLID

RHOMBIC NEEDLES FROM ETHER

WHITE

Solubility · 3 Einträge

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

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 6 Einträge

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)

Gefahrenhinweise

Regulatory Information · 6 Einträge

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 · 2 Einträge

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)

Chemie und Industrie

Pharmakologische Informationen

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

Verwendung und Herstellung

Uses · 3 Einträge

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 · 6 Einträge

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.

Anwendungen

Verwenden1,3,5-Trioxane is used in organic chemical processes such as aldol condensation of amides and syntheses of chloromethyl esters or other plastics.

Vor- und nachgelagerte Produkte

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Flash Point · 3 Einträge

113 °F (NTP, 1992)

45 °C

45 °C

Boiling Point · 2 Einträge

238.1 °F at 759 mmHg (NTP, 1992)

114.5 °C @ 759 MM HG

Melting Point · 2 Einträge

147 °F (NTP, 1992)

64 °C

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

13 mmHg at 77 °F (NTP, 1992)

13.0 [mmHg]

Physikochemische Eigenschaften

Schmelzpunkt
59 · 59-62 °C(lit.)
Siedepunkt
112 · 112-115 °C
Dichte
1.17 · 1.17
Dampfdruck
7.5 hPa · 7.5 hPa (20 °C)
Brechungsindex
1.4168 · 1.4168 (estimate)
Flammpunkt
113 °F · 113 °F
storage temp.
30 °C · Store below +30°C.
Löslichkeit
221 g/l · 221g/l
Aggregatzustand
Crystals or Crystalline Flakes
Farbe
Colorless to white
Explosionsgrenze
3.6 · 3.6-28.7%(V)
Wasserlöslichkeit
221 g/L · 221 g/L (25 ºC)
Spezifische Wärmekapazität
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
CAS Datenbank
110 · 110-88-3(CAS DataBase Reference)
NIST chemische Informationen
1 · 1,3,5-Trioxane(110-88-3)
EPA chemische Informationen
1 · 1,3,5-Trioxane (110-88-3)
Hazards Summary · 1 Eintrag

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 · 1 Eintrag

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 · 3 Einträge

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.

Sicherheit und Schutzausrüstung

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

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 · 3 Einträge

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 · 1 Eintrag

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 · 2 Einträge

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) · 1 Eintrag

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)

Toxikologische Informationen

Human Toxicity Excerpts · 5 Einträge

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 · 3 Einträge

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

Sicherheitsdaten

wgk
1
tsca
TSCA listed
ridadr
UN 1325 4.1/PG 2
hs_code
2912 50 00
RTECS-Nr.
YK0350000
risk_code
11-37-63
Toxizität
LD50 orally in Rabbit: 8190 mg/kg LD50 dermal Rabbit > 3980 mg/kg
hazard_code
F,Xn
safety_code
36/37-46
hazard_class
4.1
packing_group
III
Speicherklasse
4.1B - Flammable solid hazardous materials
Giftige Stoffe Daten
110-88-3(Hazardous Substances Data)
Hazard Classifications
Flam. Sol. 1Repr. 2STOT SE 3
Selbstentzündungstemperatur
777 °F

Vorgelagerte Rohstoffe

formaldehydeParaformaldehydeCyclopentanone, 2-(acetyloxy)-2-Acetylcyclopentan-1-onGlutarsureanhydridGlutarsure

Nachgelagerte Produkte

5-Chlor-1,3-benzodioxolBis(2,3,3,3-tetrachlorpropyl)etherChloromethyl iso-propyl ether3,4-(Methylendioxy)phenylacetonitrilChlormethyl-methylether2-Chlor-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamid2-Chloro-5-chloromethylthiopheneGlycinwater-proofing agent PFChloromethyl butyl etherChlormethoxyethanmethyl triC^{9～11^} alkyl ammonium chlorideMethyl-3-methyl-2-butenoat2,2',2''-(Hexahydro-1,3,5-triazin-1,3,5-triyl)triethanol

Ergänzende Hinweise

DefinitionChEBI: A saturated organic heteromonocyclic parent that is cyclohexane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms.