methyl 3-iodo-1H-indazole-5-carboxylate

Basic Information

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CAS Number

885271-25-0

Molecular Formula

C9H7IN2O2

Molecular Weight

302.07 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 Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Physical State

Pale-yellow to Yellow-brown Solid

Boiling Point

421.4°C at 760 mmHg

Density

1.948

SMILES

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COC(=O)C1=CC2=C(NN=C2C=C1)I

InChI

InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-7-6(4-5)8(10)12-11-7/h2-4H,1H3,(H,11,12)

InChIKey

JQHYEHRKSDHNFC-UHFFFAOYSA-N

LogP

1.9540999999999997

Topological Polar Surface Area

54.980000000000004 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

237

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

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

Synonyms & References

English

Methyl 3-iodo-1H-indazole-5-carboxylate
1H-Indazole-5-carboxylicacid, 3-iodo-, methyl ester
3-IODO-1H-INDAZOLE-5-CARBOXYLIC ACID METHYL ESTER
3-Iodo-4-(1H)indazole carboxylic acid methyl ester
3-Iodo-4-(1H)indazole carboxylic acid methyl ester
3-Iodo-5-indazolecarboxylic acid methyl ester
methyl 3-iodo-2H-indazole-5-carboxylate
Methyl 3-iodoindazole-5-carboxylate
C9H7IN2O2
1H-INDAZOLE-5-CARBOXYLIC ACID, 3-IODO-, METHYL ESTER
PubChem18043
JQHYEHRKSDHNFC-UHFFFAOYSA-N
SBB068643
PB32475
FCH138159
methyl 3-iodo-1H-indazole-5-carboxylate
3-Iodo-1H-indazole-5-carboxylic acid methyl ester
SY065424
AKOS015851419
J-522183
SCHEMBL2569247
SCHEMBL20768241
Methyl3-iodo-1H-indazole-5-carboxylate
DS-14168
DTXSID00646422
METHYL 3-IODOINDAZOLE-5-CARBOXYLATE
885271-25-0
MFCD06739144
CS-0041089

MDL Number

MFCD06739144

Customs Code

2933990090

FAQ

What are the physical and chemical properties of methyl 3-iodo-1H-indazole-5-carboxylate (CAS: 885271-25-0)?

Methyl 3-iodo-1H-indazole-5-carboxylate (CAS: 885271-25-0) is a crystalline solid with a molecular weight of approximately 330.03 g/mol. It has poor water solubility but is soluble in organic solvents like dichloromethane and acetonitrile. Chemically, it is reactive towards nucleophiles and can undergo substitution reactions. It is stable under normal storage conditions but should be handled with care due to its reactivity.

How is methyl 3-iodo-1H-indazole-5-carboxylate (CAS: 885271-25-0) typically synthesized?

Methyl 3-iodo-1H-indazole-5-carboxylate (CAS: 885271-25-0) is typically synthesized via a reaction between methyl 3-bromo-1H-indazole-5-carboxylate and sodium iodide in the presence of an appropriate base such as sodium hydride. The reaction yields the desired compound with good selectivity and moderate to high yields, depending on the conditions.

What industries use methyl 3-iodo-1H-indazole-5-carboxylate (CAS: 885271-25-0)?

Methyl 3-iodo-1H-indazole-5-carboxylate (CAS: 885271-25-0) is primarily used in the pharmaceutical industry for the synthesis of complex organic compounds. It may also find applications in the polymer industry for developing new materials with specific properties. Additionally, it could be of interest in the sensor technology and semiconductor industries for specialized applications.

What precautions should be taken when handling methyl 3-iodo-1H-indazole-5-carboxylate (CAS: 885271-25-0)?

When handling methyl 3-iodo-1H-indazole-5-carboxylate (CAS: 885271-25-0), it is essential to wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. Work should be conducted in a well-ventilated area or under a fume hood due to its potential volatility and reactivity. Spills should be cleaned up immediately with appropriate absorbent materials, and the area should be thoroughly washed. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.