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| CAS No.: | 110-17-8 |
|---|---|
| Name: | Fumaric acid |
| Article Data: | 509 |
| Cas Database | |
| Molecular Structure: | |
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|
|
| Formula: | C4H4O4 |
| Molecular Weight: | 116.073 |
| Synonyms: | 2-Butenedioic acid (2E)- (9CI);2-Butenedioic acid (E)-;EPA Pesticide Chemical Code 051201;trans-Butenedioic acid;Allomaleic acid;Boletic acid;(E)-2-Butenedioic acid;1,2-Ethenedicarboxylic acid, trans-;2-(E)-Butenedioic acid;trans-2-Butenedioic acid;FumaricAcid;Fumaric acid (Tech and Food grade);L-Carnitine Fumaric Acid;1, 2-Ethenedicarboxylic acid, trans-;Fumaric acid (NF);2-Butenedioic acid, (E)-;Tumaric acid;Allomalenic acid;Butenedioic acid, (E)-;2-Butenedioic acid;USAF EK-P-583;(2E)-but-2-enedioic acid;Fumaric acid (8CI);Kyselina fumarova;Fumaric acid; |
| EINECS: | 203-743-0 |
| Density: | 1.499 g/cm3 |
| Melting Point: | 295-300 ºC |
| Boiling Point: | 355.5°Cat760mmHg |
| Flash Point: | 230 ºC |
| Solubility: | 0.63 g/100 mL (25 ºC) in water |
| Appearance: | white powder or colourless crystals |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36 |
| Safety: | 26 |
| Transport Information: | UN 9126 |
| PSA: | 74.60000 |
| LogP: | -0.28820 |
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| Conditions | Yield |
|---|---|
| With (E)-4-(2-chlorostyryl)pyridine In methanol at 20℃; for 720h; | 100% |
| With maleic anhydride In water at 190℃; for 6h; Reagent/catalyst; Inert atmosphere; Autoclave; Green chemistry; | 99.5% |
| With N-Bromosuccinimide; dibenzoyl peroxide; acetic acid for 6h; Heating; | 90% |
B
- 110-17-8
(2E)-but-2-enedioic acid
| Conditions | Yield |
|---|---|
| UV-irradiation; | A 100% B n/a |
| Conditions | Yield |
|---|---|
| With aluminum oxide for 0.0166667h; microwave irradiation; | 98% |
| With sodium tetrahydroborate; nickel dichloride In tetrahydrofuran at 20℃; for 0.75h; | 89% |
| With sodium sulfide oder mit aehnlichen Thiosalzen; |
- 110-17-8
(2E)-but-2-enedioic acid
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In dichloromethane at 0℃; for 1h; | 98% |
| In dichloromethane at 0℃; for 1h; Product distribution; 5percent CF3COOH; other reagent; | 98% |
| Conditions | Yield |
|---|---|
| With aluminum oxide for 0.0166667h; microwave irradiation; | 98% |
| With sodium tetrahydroborate; nickel dichloride In tetrahydrofuran at 20℃; for 1h; | 90% |
| Conditions | Yield |
|---|---|
| 96% | |
| In neat (no solvent) at 200℃; for 4h; Inert atmosphere; | 96.6% |
| at 180℃; for 4h; Temperature; Inert atmosphere; | 88% |
| Conditions | Yield |
|---|---|
| In diphenylether Heating; | A n/a B 94% |
| Conditions | Yield |
|---|---|
| In diphenylether Heating; | A n/a B 90% |
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trisodium tris(3-sulfophenyl)phosphine
- 142-45-0
Acetylenedicarboxylic acid
A
- 98511-67-2
tris(natrium-m-sulfonatophenyl)phosphanoxid
B
- 110-17-8
(2E)-but-2-enedioic acid
| Conditions | Yield |
|---|---|
| In water for 5h; Ambient temperature; | A n/a B 87% |
- 110-16-7
maleic acid
A
- 109-99-9
tetrahydrofuran
B
- 96-48-0
4-butanolide
C
- 110-63-4
Butane-1,4-diol
D
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4-hydroxybutanoic acid
E
- 617-48-1
malic acid
F
- 110-15-6
succinic acid
G
- 100-21-0
terephthalic acid
H
- 64-19-7
acetic acid
I
- 802294-64-0
propionic acid
J
- 110-17-8
(2E)-but-2-enedioic acid
| Conditions | Yield |
|---|---|
| With hydrogen; 0.5percent Pd/0.2percent Re on Rutile TiO2 at 110℃; for 170 - 1009h; Product distribution / selectivity; | A 0.86% B 4.34% C 0.28% D 1.24% E 0% F 85.51% G 0% H 0.04% I 0% J 0% |
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History
Fumaric acid was first prepared from Succinic acid.
Specification
The Fumaric acid, with the CAS registry number 110-17-8, is also known as (E)-2-Butenedioic acid; Butenedioic acid; (E)-1,2-Ethenedicarboxylic acid; TMEDA. It belongs to the product categories of Insect Platform;Multidrug Resistance;Phase II Enzyme Inducers;Phase II Enzyme InducersCancer Research.Its EINECS number is 203-743-0.This chemical's molecular formula is C4H4O4 and molecular weight is 116.07. What's more,Its systematic name is Fumaric acid.It is a colorless crystalline solid,stable at room temperature.Decomposes at around 230 C.Incompatible with strong oxidizing agents, bases, reducing agents. Combustible.The primary hazard is the threat to the environment. Immediate steps should be taken to limit spread to the environment. Combustible, though may be difficult to ignite. Used to make paints and plastics, in food processing and preservation, and for other uses.The Fumaric acid is irritating to the eyes .In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.Inhalation of dust may cause respiratory irritation. Compound is non-toxic when ingested. Prolonged contact with eyes or skin may cause irritation.
Physical properties about Fumaric acid are:
(1)ACD/LogP: -0.008; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.73; (4)ACD/LogD (pH 7.4): -4.72; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 23.767 cm3; (14)Molar Volume: 77.429 cm3; (15)Surface Tension: 67.693000793457 dyne/cm; (16)Density: 1.499 g/cm3; (17)Flash Point: 182.981 °C; (18)Enthalpy of Vaporization: 65.985 kJ/mol; (19)Boiling Point: 355.482 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:C(=C/C(=O)O)\C(=O)O;
(2)Std. InChI:InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+;
(3)Std. InChIKey:VZCYOOQTPOCHFL-OWOJBTEDSA-N;
The toxicity data of Fumaric acid as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 100mg/kg (100mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| mouse | LD50 | unreported | 5gm/kg (5000mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION BEHAVIORAL: EXCITEMENT SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION | Toksikologicheskii Vestnik. Vol. (2), Pg. 25, 1994. |
| rabbit | LDLo | oral | 5gm/kg (5000mg/kg) | Industrial and Engineering Chemistry. Vol. 15, Pg. 628, 1923. | |
| rat | LD50 | oral | 9300mg/kg (9300mg/kg) | Toxicology and Applied Pharmacology. Vol. 42, Pg. 417, 1977. | |
| rat | LD50 | unreported | 6800mg/kg (6800mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: EXCITEMENT | Toksikologicheskii Vestnik. Vol. (2), Pg. 25, 1994. |
| rat | LDLo | intraperitoneal | 587mg/kg (587mg/kg) | LIVER: OTHER CHANGES GASTROINTESTINAL: OTHER CHANGES BLOOD: HEMORRHAGE | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 35, Pg. 298, 1946. |