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Cas Database |
| Name |
s-Trioxane |
EINECS | 203-812-5 |
| CAS No. | 110-88-3 | Density | 1.131 g/cm3 |
| PSA | 27.69000 | LogP | -0.07770 |
| Solubility | 221 g/L (25 °C) in water | Melting Point |
59-62 °C(lit.) |
| Formula | C3H6O3 | Boiling Point | 114.5 °C at 760 mmHg |
| Molecular Weight | 90.0788 | Flash Point | 45 °C |
| Transport Information | UN 1325 4.1/PG 2 | Appearance | colourless transparent crystals |
| Safety | 36/37-46 | Risk Codes | 11-37-63 |
| Molecular Structure |
|
Hazard Symbols |
 F,  Xn
|
| Synonyms |
Trioxane(6CI,7CI);1,3,5-Trioxane;Formaldehyde, trimer;NSC 26347;Triformol;Trioxan;Trioxymethylene;sym-Trioxane; |
Article Data | 46 |
s-Trioxane Synthetic route
- 1670-46-8
2-acetylcyclopentanaone
A
- 110-88-3
1,3,5-Trioxan
B
- 96-48-0
4-butanolide
C
- 108-55-4
glutaric anhydride,
D
- 64-18-6
formic acid
E
- 110-94-1
1,5-pentanedioic acid
F
- 123-42-2
4-Hydroxy-4-methyl-2-pentanone
G
- 26976-72-7
4-acetoxybutyric acid
H
- 85951-55-9
5,6-dioxo-n-heptanoic acid
I
- 1262892-77-2
2-acetyl-2-hydroxycyclopentanone
J
- 52789-75-0
2-acetoxycyclopentanone
K
- 1167443-17-5
2-acetyl-2-hydroxymethylcyclopentanone
L
- 1426960-55-5
1,1'-diacetyl-1,1'-bicyclopentyl-2,2'-dione
M
- 89540-15-8
2-acetyl-2,3-epoxycyclopentanone
N
- 64-19-7
acetic acid
| Conditions | Yield |
|---|---|
| With oxygen; calcium chloride In acetone at 57℃; for 30h; | A 1% B 2% C 7% D n/a E 7% F 0.014 g G 2% H 13% I 38% J 2% K 5% L 11% M 2% N n/a |
- 1670-46-8
2-acetylcyclopentanaone
A
- 110-88-3
1,3,5-Trioxan
B
- 96-48-0
4-butanolide
C
- 108-55-4
glutaric anhydride,
D
- 110-94-1
1,5-pentanedioic acid
E
- 1262892-77-2
2-acetyl-2-hydroxycyclopentanone
F
- 52789-75-0
2-acetoxycyclopentanone
G
- 1167443-17-5
2-acetyl-2-hydroxymethylcyclopentanone
H
- 89540-15-8
2-acetyl-2,3-epoxycyclopentanone
| Conditions | Yield |
|---|---|
| With oxygen In acetone at 20℃; for 4h; Irradiation; | A 1% B 3% C 3% D 13% E 36% F 1% G 22% H 2% |
- 1670-46-8
2-acetylcyclopentanaone
A
- 110-88-3
1,3,5-Trioxan
B
- 96-48-0
4-butanolide
C
- 108-55-4
glutaric anhydride,
D
- 64-18-6
formic acid
E
- 110-94-1
1,5-pentanedioic acid
F
- 1262892-77-2
2-acetyl-2-hydroxycyclopentanone
G
- 52789-75-0
2-acetoxycyclopentanone
H
- 1167443-17-5
2-acetyl-2-hydroxymethylcyclopentanone
I
- 89540-15-8
2-acetyl-2,3-epoxycyclopentanone
J
- 64-19-7
acetic acid
| Conditions | Yield |
|---|---|
| With oxygen In acetone at 20℃; for 6h; Irradiation; | A 2% B 4% C 5% D n/a E 17% F 18% G 2% H 30% I 3% J n/a |
- 93-58-3
benzoic acid methyl ester
A
- 110-88-3
1,3,5-Trioxan
B
- 92-52-4
biphenyl
C
- 16606-00-1
methyl 3-phenylbenzoate
D
- 71-43-2
benzene
| Conditions | Yield |
|---|---|
| thermische Zersetzung an einem hellrotgluehenden Draht.Thermolysis; |
| Conditions | Yield |
|---|---|
| With water at 100℃; im Vakuum; | |
| With sulfuric acid at 115℃; im evakuierten Rohr; | |
| With sulfuric acid Destillieren des Reaktionsprodukts mit Kohlendioxyd in Eiswasser; |
| Conditions | Yield |
|---|---|
| With phosphotungstic acid; water at 96.5℃; Kinetics; Product distribution; other heteropolyacids; | |
| C15H16N2O4(2+)*HO4P(2-) In methanol; water at 92 - 97℃; for 4h; Product distribution / selectivity; |
| Conditions | Yield |
|---|---|
| With [Ru3Ir(CO)13](1-)*[N(PPh3)2](1+) at 90℃; for 48h; Dehydrogenation; trimerization; |
- 110-88-3
1,3,5-Trioxan
| Conditions | Yield |
|---|---|
| With water at 100℃; im Vakuum; |
| Conditions | Yield |
|---|---|
| With water at 100℃; im Vakuum; |
- 110-88-3
1,3,5-Trioxan
| Conditions | Yield |
|---|---|
| With nitrogen |
s-Trioxane Consensus Reports
s-Trioxane Specification
The s-Trioxane with CAS registry number of 110-88-3 is also known as Trioxymethylene. The IUPAC name is 1,3,5-Trioxane. Its EINECS registry number is 203-812-5. In addition, the formula is C3H6O3 and the molecular weight is 90.08. This chemical is a white crystal that may cause damage to health and may catch fire in contact with air, only need brief contact with an ignition source. What's more, it can be used as chemical intermediate and disinfectant that should be sealed in ventilated, cool place away from oxidants, acids.
Physical properties about s-Trioxane are: (1)ACD/LogP: -0.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.62; (4)ACD/LogD (pH 7.4): -0.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.98; (8)ACD/KOC (pH 7.4): 10.98; (9)#H bond acceptors: 3; (10)Index of Refraction: 1.385; (11)Molar Refractivity: 18.65 cm3; (12)Molar Volume: 79.5 cm3; (13)Surface Tension: 35.2 dyne/cm; (14)Density: 1.131 g/cm3; (15)Flash Point: 45 °C; (16)Enthalpy of Vaporization: 33.83 kJ/mol; (17)Boiling Point: 114.5 °C at 760 mmHg; (18)Vapour Pressure: 23.5 mmHg at 25 °C.
Preparation of s-Trioxane. 60 % Formaldehyde solution containing 2 % to 5 % sulfuric acid is distilled continuously. Then the residue is extracted with benzene and distilled to obtain the prodcut.
Uses of s-Trioxane: it is used to produce 3,5-bis-bromomethyl-2,4,6-trimethyl-phenol by reaction with 2,4,6-trimethyl-phenol. The reaction occurs with reagents HBr, AcOH and other condition of heating. The yield is about 99 %.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to respiratory system and highly flammable. There is possible risk of harm to the unborn child. During using it, wear suitable protective clothing and gloves. If swallowed, seek medical advice immediately and show this container or label.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1OCOCO1
2. InChI: InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2
3. InChIKey: BGJSXRVXTHVRSN-UHFFFAOYSA-N
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