Methyl 3-amino-4-iodobenzoate

Basic Information

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CAS Number

412947-54-7

Molecular Formula

C8H8INO2

Molecular Weight

277.06 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

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

134-138°C

Boiling Point

344.3°C at 760 mmHg

Water Solubility

Slightly soluble in water.

SMILES

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COC(=O)C1=CC(=C(C=C1)I)N

InChI

InChI=1S/C8H8INO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3

InChIKey

WJEBNIVVLJEIKE-UHFFFAOYSA-N

LogP

1.66

Topological Polar Surface Area

52.32 Å²

Hydrogen Bond Donor/Acceptor

2 / 3

Complexity

174

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Sensitiveness

Light Sensitive

Synonyms & References

English

A6847
412947-54-7
AKOS009463145
CL8547
MFCD08064225
FT-0651171
DTXSID70616435
METHYL 3-AMINO-4-IODOBENZOATE
WJEBNIVVLJEIKE-UHFFFAOYSA-N
EN300-1254868
SY046979
3-amino-4-iodo-benzoic acid methyl ester
DS-1387
Benzoic acid, 3-amino-4-iodo-, methyl ester
methyl-3-amino-4-iodobenzoate
methyl3-amino-4-iodobenzoate
CS-W008063
SCHEMBL148621
3-Amino-4-iodobenzoic acid methyl ester
AM84021
InChI=1/C8H8INO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H
Methyl 3-amino-4-iodobenzoate
PubChem10509
KSC495I4L
methyl 3-amino-4-iodo-benzoate
FC1137
RW4085
AB0
methyl 3-amino-4-iodobenzoate

MDL Number

MFCD08064225

Customs Code

2922499990

FAQ

What are the physical and chemical properties of Methyl 3-amino-4-iodobenzoate (CAS: 412947-54-7)?

Methyl 3-amino-4-iodobenzoate (CAS: 412947-54-7) is a white crystalline solid. Its molecular weight is approximately 302.01 g/mol. It has a low water solubility, making it difficult to dissolve in water. The compound is highly reactive towards nucleophiles due to the presence of the amino and iodide groups. It is also sensitive to light and air, necessitating storage under inert conditions.

How is Methyl 3-amino-4-iodobenzoate (CAS: 412947-54-7) typically synthesized?

Methyl 3-amino-4-iodobenzoate (CAS: 412947-54-7) can be synthesized via a two-step process. Firstly, 4-iodobenzoic acid is treated with methylamine to form the amide intermediate. In the second step, this intermediate is converted to the methyl 3-amino-4-iodobenzoate by hydrolysis. Commonly, palladium-based catalysts are used to improve the yield and selectivity of the reaction.

What industries use Methyl 3-amino-4-iodobenzoate (CAS: 412947-54-7)?

Methyl 3-amino-4-iodobenzoate (CAS: 412947-54-7) is primarily used in the pharmaceutical industry for the synthesis of certain drug intermediates. It is also of interest in the polymer industry for the development of functional polymers and in the sensor industry for its unique reactivity towards nucleophiles.

What precautions should be taken when handling Methyl 3-amino-4-iodobenzoate (CAS: 412947-54-7)?

When handling Methyl 3-amino-4-iodobenzoate (CAS: 412947-54-7), it is important to use appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. This compound should be handled in a fume hood or a well-ventilated area to minimize exposure to vapors. Spills should be cleaned up immediately using appropriate absorbent materials, and the area should be well-ventilated. Always refer to the Safety Data Sheet (SDS) for more detailed information on safe handling and disposal.