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Cas Database |
| Name |
Butane,1,4-diisocyanato- |
EINECS | N/A |
| CAS No. | 4538-37-8 | Density | 1.05 g/cm3 |
| PSA | 58.86000 | LogP | 0.43820 |
| Solubility | N/A | Melting Point |
0 °C |
| Formula | C6H8N2O2 | Boiling Point | 220.5 °C at 760 mmHg |
| Molecular Weight | 140.142 | Flash Point | 106.7 °C |
| Transport Information | 2206 | Appearance | Clear light yellow liquid |
| Safety | 26-27-37/39 | Risk Codes | 20/21/22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
Isocyanicacid, tetramethylene ester (6CI,7CI,8CI);1,4-Butanediol diisocyanate;1,4-Diisocyanatobutane;1,4-Tetramethylenediisocyanate;Butane1,4-diisocyanate;Butylenediisocyanate;NSC 510650;Tetramethylenediisocyanate;Tetramethylene isocyanate; |
Article Data | 24 |
Butane,1,4-diisocyanato- Synthetic route
| Conditions | Yield |
|---|---|
| In diphenylether at 240℃; for 2h; Inert atmosphere; | A 58% B n/a |
| Conditions | Yield |
|---|---|
| Stage #1: Adipic acid dichloride With sodium azide In water; acetone Stage #2: In cyclohexane Curtius Rearrangement; Heating; Further stages.; | 57% |
- 24230-70-4
N,N'-diacetoxy-adipamide
- 4538-37-8
1,4-diisocyanatobutane
| Conditions | Yield |
|---|---|
| at 200℃; for 0.5h; Lossen Rearrangement; | 2% |
- 25021-15-2
adipic diazide
- 4538-37-8
1,4-diisocyanatobutane
| Conditions | Yield |
|---|---|
| With benzene |
- 15719-64-9, 15719-76-3, 97762-63-5
methylammonium carbonate
- 110-60-1
1,4-diaminobutane
- 4538-37-8
1,4-diisocyanatobutane
| Conditions | Yield |
|---|---|
| With 1,2-dichloro-benzene Behandeln mit Phosgen; | |
| With 1,2-dichloro-benzene Behandeln mit Phosgen; |
- 50326-52-8
NN'-diformyl-1,4-diaminobutane
- 4538-37-8
1,4-diisocyanatobutane
| Conditions | Yield |
|---|---|
| With bromine In benzene |
| Conditions | Yield |
|---|---|
| With 1,2-dichloro-benzene at 160 - 180℃; |
| Conditions | Yield |
|---|---|
| With N,N-dimethyl-formamide |
Butane,1,4-diisocyanato- Specification
The CAS register number of Butane,1,4-diisocyanato- is 4538-37-8. It also can be called as Butylenediisocyanate and the IUPAC name about this chemical is 1,4-diisocyanatobutane. The molecular formula about this chemical is C6H8N2O2 and the molecular weight is 140.14.
Physical properties about Butane,1,4-diisocyanato- are: (1)ACD/LogP: 2.27; (2)ACD/LogD (pH 5.5): 2.27; (3)ACD/LogD (pH 7.4): 2.27; (4)ACD/BCF (pH 5.5): 31.25; (5)ACD/BCF (pH 7.4): 31.25; (6)ACD/KOC (pH 5.5): 408.93; (7)ACD/KOC (pH 7.4): 408.93; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 58.86 Å2; (11)Index of Refraction: 1.483; (12)Molar Refractivity: 38 cm3; (13)Molar Volume: 132.9 cm3; (14)Polarizability: 15.06x10-24cm3; (15)Surface Tension: 41.2 dyne/cm; (16)Density: 1.05 g/cm3; (17)Flash Point: 106.7 °C; (18)Enthalpy of Vaporization: 45.69 kJ/mol; (19)Boiling Point: 220.5 °C at 760 mmHg; (20)Vapour Pressure: 0.113 mmHg at 25 °C.
Uses of Butane,1,4-diisocyanato-: it can be used to produce C14H14N12O4 with 3-Diazopyrazol-4-carboxamid. This reaction will need solvent of dimethylsulfoxide. The reaction time is 12 hours with reaction temperature of 25 °C. The yield is about 82%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It may cause damage to health. It is irritating to eyes, respiratory system and skin. If you want to use this chemical, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If it stains your clothing, take off immediately all contaminated clothing. If you want to store it, you should keep the container tightly sealed in dry, cool places with protection gas of N2. It can reacts with strong oxidizing agents and ethyl alcohol.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N/CCCC/N=C=O
(2)InChI: InChI=1/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
(3)InChIKey: OVBFMUAFNIIQAL-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
(5)Std. InChIKey: OVBFMUAFNIIQAL-UHFFFAOYSA-N
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