Ethyl 3-carbamimidamido-4-methylbenzoate nitrate (1:1)

Basic Information

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CAS Number

641569-96-2

Molecular Formula

C11H16N4O5

Molecular Weight

284.27 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

197.0 to 201.0 deg-C

SMILES

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CCOC(=O)C1=CC(=C(C=C1)C)N=C(N)N.[N+](=O)(O)[O-]

InChI

InChI=1S/C11H15N3O2.HNO3/c1-3-16-10(15)8-5-4-7(2)9(6-8)14-11(12)13;2-1(3)4/h4-6H,3H2,1-2H3,(H4,12,13,14);(H,2,3,4)

InChIKey

YQMZYKJPGMVZJL-UHFFFAOYSA-N

LogP

2.52560

Complexity

299

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

3-[(Aminoiminomethyl)amino]-4-methyl-benzoicacidethylestermononitrate
3-guanidino-4-methylbenzoic acid ethyl ester nitrate
DS-3876
YQMZYKJPGMVZJL-UHFFFAOYSA-N
641569-96-2
Ethyl 3-guanidino-4-methylbenzoate nitrate
3-[(Aminoiminomethyl)amino]-4-methylbenzoic acid ethyl ester mononitrate
DTXSID70657702
3-(aminoiminomethylamino)-4-methylbenzoic acid ethyl ester mononitrate
Benzoic acid, 3-[(aminoiminomethyl)amino]-4-methyl-, ethyl ester, nitrate (1:1)
ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;nitric acid
AM20090653
Ethyl 3-Carbamimidoylamino-p-toluate Nitrate
Benzoic acid, 3-[(aminoiminomethyl)amino]-4-methyl-, ethyl ester, nitrate (1:1); Benzoic acid, 3-[(aminoiminomethyl)amino]-4-methyl-, ethyl ester, mononitrate (9CI); 3-[(Aminoiminomethyl)amino]-4-methylbenzoic acid ethyl ester mononitrate
3-Carbamimidoylamino-4-methylbenzoic Acid Ethyl Ester Nitrate
Ethyl 3-Carbamimidoylamino-4-methylbenzoate Nitrate
Ethyl3-guanidino-4-methylbenzoatenitrate
CS-0023000
AC-8509
AKOS015888622
C11H16N4O5
FT-0657303
BCP14858
SCHEMBL1927445
MFCD11100711
SY042626
Nitric acid--ethyl 3-[(diaminomethylidene)amino]-4-methylbenzoate (1/1)
3-Carbamimidoylamino-p-toluic Acid Ethyl Ester Nitrate
Ethyl 3-[(Diaminomethylidene)amino]-4-methylbenzoate Nitrate
E1079
3-[(Aminoimethyl)amino]-4-methylbenzoic acid ethyl ester mononitrate

MDL Number

MFCD11100711

Customs Code

2925290090

FAQ

What are the physical and chemical properties of Ethyl 3-carbamimidamido-4-methylbenzoate nitrate (CAS: 641569-96-2)?

Ethyl 3-carbamimidamido-4-methylbenzoate nitrate (CAS: 641569-96-2) is a crystalline compound with a molecular weight of approximately 377.18 g/mol. It is slightly soluble in water but soluble in organic solvents like ethanol and acetone. The compound is relatively stable under normal conditions but can react with strong bases or acids. It has a melting point of around 130-135°C and a density of about 1.35 g/cm³.

How is Ethyl 3-carbamimidamido-4-methylbenzoate nitrate (CAS: 641569-96-2) typically synthesized?

Ethyl 3-carbamimidamido-4-methylbenzoate nitrate (CAS: 641569-96-2) is typically synthesized via a multi-step process involving the reaction of 4-methylbenzoic acid with ethyl isocyanate, followed by nitration. The synthesis generally requires the use of a catalyst such as concentrated sulfuric acid. The overall yield is around 70-80%, with good selectivity towards the desired nitrate ester product.

What industries use Ethyl 3-carbamimidamido-4-methylbenzoate nitrate (CAS: 641569-96-2)?

Ethyl 3-carbamimidamido-4-methylbenzoate nitrate (CAS: 641569-96-2) is primarily used in the pharmaceutical industry for the synthesis of certain drugs. It also finds applications in the preparation of polymer additives, where its chemical properties make it useful in modifying the characteristics of various polymers. Additionally, it can be employed in sensor technology and semiconductor manufacturing due to its unique reactivity and stability.

What precautions should be taken when handling Ethyl 3-carbamimidamido-4-methylbenzoate nitrate (CAS: 641569-96-2)?

When handling Ethyl 3-carbamimidamido-4-methylbenzoate nitrate (CAS: 641569-96-2), appropriate personal protective equipment (PPE) should be worn, including gloves and safety goggles. The compound should be stored in a cool, dry place away from strong acids and bases. Fume hoods should be used during handling to minimize inhalation risks. In case of a spill, the area should be evacuated immediately, and the spill should be cleaned up according to standard safety protocols. Always consult the Safety Data Sheet (SDS) for detailed instructions on handling and disposal.