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2-Butenedioicacid (2E)-, iron(2+) salt (1:1)(CAS No. 141-01-5)

2-Butenedioicacid (2E)-, iron(2+) salt (1:1) C4H2FeO4 (cas 141-01-5) Molecular Structure

141-01-5 Structure

Identification and Related Records

【Name】
2-Butenedioicacid (2E)-, iron(2+) salt (1:1)
【CAS Registry number】
141-01-5
【Synonyms】
Fumafer
Fumiron
Heferol
Ircon
Iron fumarate (Fe(C4H2O4))
Iron(II) fumarate
Orgasal
Toleron
Tolferain
Tolifer
Ferrous Fumarate EP Powder
2-Butenedioicacid (E)-, iron(2+) salt (1:1)
Fumaric acid, iron(2+) salt (1:1) (8CI)
Cpiron
Erco-Fer
Feostat
Feroton
Ferrone
Ferrotemp
Fersamal
【EINECS(EC#)】
205-447-7
【Molecular Formula】
C4H2FeO4 (Products with the same molecular formula)
【Molecular Weight】
169.90128
【Inchi】
InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+;
【InChIKey】
PMVSDNDAUGGCCE-TYYBGVCCSA-L
【Canonical SMILES】
C(=CC(=O)[O-])C(=O)[O-].[Fe+2]
【Isomers smiles】
C(=C/C(=O)[O-])\C(=O)[O-].[Fe+2]
【MOL File】
141-01-5.mol

Chemical and Physical Properties

【Appearance】
red to brown powder
【Density】
2.435
【Melting Point】
>280℃
【Boiling Point】
°Cat760mmHg
【Flash Point】
°C
【Water】
moderate
【Solubilities】
moderate
【Stability】
Stability
【Storage temp】
Keep tightly closed in a cool place in a tightly closed container.
【Computed Properties】
Molecular Weight:169.90128 [g/mol]
Molecular Formula:C4H2FeO4
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:0
Exact Mass:169.930251
MonoIsotopic Mass:169.930251
Topological Polar Surface Area:80.3
Heavy Atom Count:9
Formal Charge:0
Complexity:108
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2

Safety and Handling

【Risk Statements】
R36/37/38
【Safety Statements 】
22-36/37/39
【Safety】
Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. Human systemic effects by ingestion: dyspnea, nausea or vomiting, somnolence. When heated to decomposition it emits acrid smoke and irritating fumes. See also FUMARIC ACID.
【Transport】
25kgs
【Specification】

The IUPAC name of Ferrous fumarate is (E)-but-2-enedioate; iron(2+). With the cas register number of 141-01-5, it is a orange red to reddish-brown powder with no odour and no taste. And its product categories are including organic-metal salt; pharmacopoeia (usp); pharmacopoeia a-z; carbonyl compounds; carboxylic acid salts; organic building blocks. This chemical is stable chemicallly.

The characteristics of this chemical are as below: (1)H-Bond Acceptor: 4; (2)Rotatable Bond Count: 0; (3)Exact Mass: 169.930251; (4)MonoIsotopic Mass: 169.930251; (5)Topological Polar Surface Area: 80.3; (6)Heavy Atom Count: 9; (7)Formal Charge: 0; (8)Complexity: 108; (9)Covalently-Bonded Unit Count: 2.

The production method is as following: This chemical is replaced by sodium fumarate with ferrisulphas. Firstly, heat the water till at the boiling point, and add sodium fumarate while stirring, and then add sodium carbonate seperately till the PH value gets 6.5-6.7; Secondly, after well-stirred, filter the chemical and get sodium fumarate solution. Thirdly, add ferrisulphas solution and then have the operation of heating, reflux, cooling and then get the crystal. Lastly, filter cake should be washed with distilled water to comform to required, and then dry to get the Ferrous fumarate, with field of 83%.

The usage of this chemical is as below: Ferrous fumarate could be the food ferrum reinforcer, with the? absorbing effect better than inorganic ferrum. It could be used in salt and bonbon, with the usage amount of 1800~3600mg/kg; It could be used in grain with high ferrum and its products, with usage amount of 520~580mg/kg; It could be used in dairy food and baby food, with amount of 180~300mg/kg; It could also be used in frumentum and its products, with the amount of 70~150mg/kg; And its amount in beverage is 30~60mg/kg. When store, you should keep it in cool, dry and well-ventilated room.

You should be cautious while dealing with this chemical: This chemical is irritating to eyes, respiratory system and skin, so you should not breathe dust while using, and remember to wear suitable protective clothing, gloves and eye/face protection .

The following datas could be converted into the molecular structure:
(1)Canonical SMILES: C(=CC(=O)[O-])C(=O)[O-].[Fe+2]
(2)Isomeric SMILES: C(=C/C(=O)[O-])\C(=O)[O-].[Fe+2]
(3)InChI: InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,
?? 8);/q;+2/p-2/b2-1+;?
(4)InChIKey: PMVSDNDAUGGCCE-TYYBGVCCSA-L?
?
Below are the toxicity information which has been tested:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 480mg/kg (480mg/kg) ? American Journal of the Medical Sciences. Vol. 241, Pg. 296, 1961.
?
mouse LD50 oral 1570mg/kg (1570mg/kg) ? American Journal of the Medical Sciences. Vol. 241, Pg. 296, 1961.
?
rat LD50 intraperitoneal 185mg/kg (185mg/kg) ? Drugs in Japan Vol. 6, Pg. 683, 1982.
rat LD50 oral 3850mg/kg (3850mg/kg) ? Drugs in Japan Vol. 6, Pg. 683, 1982.
rat LD50 subcutaneous 500mg/kg (500mg/kg) ? Drugs in Japan Vol. 6, Pg. 683, 1982.
women LDLo oral 400mg/kg (400mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

GASTROINTESTINAL: NAUSEA OR VOMITING
Human Toxicology. Vol. 7, Pg. 281, 1988.
?

【Report】

The IUPAC name of Ferrous fumarate is (E)-but-2-enedioate; iron(2+). With the cas register number of 141-01-5, it is a orange red to reddish-brown powder with no odour and no taste. And its product categories are including organic-metal salt; pharmacopoeia (usp); pharmacopoeia a-z; carbonyl compounds; carboxylic acid salts; organic building blocks. This chemical is stable chemicallly.

The characteristics of this chemical are as below: (1)H-Bond Acceptor: 4; (2)Rotatable Bond Count: 0; (3)Exact Mass: 169.930251; (4)MonoIsotopic Mass: 169.930251; (5)Topological Polar Surface Area: 80.3; (6)Heavy Atom Count: 9; (7)Formal Charge: 0; (8)Complexity: 108; (9)Covalently-Bonded Unit Count: 2.

The production method is as following: This chemical is replaced by sodium fumarate with ferrisulphas. Firstly, heat the water till at the boiling point, and add sodium fumarate while stirring, and then add sodium carbonate seperately till the PH value gets 6.5-6.7; Secondly, after well-stirred, filter the chemical and get sodium fumarate solution. Thirdly, add ferrisulphas solution and then have the operation of heating, reflux, cooling and then get the crystal. Lastly, filter cake should be washed with distilled water to comform to required, and then dry to get the Ferrous fumarate, with field of 83%.

The usage of this chemical is as below: Ferrous fumarate could be the food ferrum reinforcer, with the? absorbing effect better than inorganic ferrum. It could be used in salt and bonbon, with the usage amount of 1800~3600mg/kg; It could be used in grain with high ferrum and its products, with usage amount of 520~580mg/kg; It could be used in dairy food and baby food, with amount of 180~300mg/kg; It could also be used in frumentum and its products, with the amount of 70~150mg/kg; And its amount in beverage is 30~60mg/kg. When store, you should keep it in cool, dry and well-ventilated room.

You should be cautious while dealing with this chemical: This chemical is irritating to eyes, respiratory system and skin, so you should not breathe dust while using, and remember to wear suitable protective clothing, gloves and eye/face protection .

The following datas could be converted into the molecular structure:
(1)Canonical SMILES: C(=CC(=O)[O-])C(=O)[O-].[Fe+2]
(2)Isomeric SMILES: C(=C/C(=O)[O-])\C(=O)[O-].[Fe+2]
(3)InChI: InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,
?? 8);/q;+2/p-2/b2-1+;?
(4)InChIKey: PMVSDNDAUGGCCE-TYYBGVCCSA-L?
?
Below are the toxicity information which has been tested:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 480mg/kg (480mg/kg) ? American Journal of the Medical Sciences. Vol. 241, Pg. 296, 1961.
?
mouse LD50 oral 1570mg/kg (1570mg/kg) ? American Journal of the Medical Sciences. Vol. 241, Pg. 296, 1961.
?
rat LD50 intraperitoneal 185mg/kg (185mg/kg) ? Drugs in Japan Vol. 6, Pg. 683, 1982.
rat LD50 oral 3850mg/kg (3850mg/kg) ? Drugs in Japan Vol. 6, Pg. 683, 1982.
rat LD50 subcutaneous 500mg/kg (500mg/kg) ? Drugs in Japan Vol. 6, Pg. 683, 1982.
women LDLo oral 400mg/kg (400mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

GASTROINTESTINAL: NAUSEA OR VOMITING
Human Toxicology. Vol. 7, Pg. 281, 1988.
?

Use and Manufacturing

【Usage】

Food additive.

Biomedical Effects and Toxicity

【Pharmacological Action】
- A group of chemical elements that are needed in minute quantities for the proper growth, development, and physiology of an organism. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)

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