3-Iodo-5-(methoxycarbonyl)benzoic acid

Basic Information

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CAS Number

93116-99-5

Molecular Formula

C9H7IO4

Molecular Weight

306.06 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

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

211-214 ºC

Density

1.890

SMILES

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

InChI

InChI=1S/C9H7IO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3,(H,11,12)

InChIKey

NDJVBDKXAJSYFV-UHFFFAOYSA-N

LogP

1.776

Topological Polar Surface Area

63.60000000000001 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

241

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

3-Iodo-5-(methoxycarbonyl)benzoic acid
5-Iodo-isophthalic acid monomethyl ester
SCHEMBL3354749
3-Iodo-5-(methoxycarbonyl}benzoic acid
5-Iodo-mono-methyl isophthalate
93116-99-5
NDJVBDKXAJSYFV-UHFFFAOYSA-N
BB 0256817
AR3107
DTXSID90578788
C9H7IO4
AKOS005216366
CS-0200118
A859868
MFCD09029574
3-methoxycarbonyl-5-iodobenzoic acid
5-methoxycarbonyl-3-iodobenzoic acid
3-iodo-5-methoxycarbonylbenzoic acid
AB49271
AS-45525
1,3-Benzenedicarboxylicacid, 5-iodo-, 1-methyl ester
5-IODO-MONO-METHYL ISOPHTHALATE
3-(Methoxycarbonyl)-5-iodobenzoic acid
5-Iodoisophthalic acid monomethyl ester

MDL Number

MFCD09029574

FAQ

What regulatory guidelines apply to 3-Iodo-5-(methoxycarbonyl)benzoic acid (CAS: 93116-99-5)?

3-Iodo-5-(methoxycarbonyl)benzoic acid (CAS: 93116-99-5) is regulated under various guidelines such as GHS for chemical safety in the workplace, REACH in the European Union for registration, evaluation, authorization, and restriction of chemicals, and FDA and EPA guidelines for pharmaceutical and environmental safety. Specific handling, storage, and disposal procedures must be followed to ensure compliance with these regulations.

Are there alternatives to 3-Iodo-5-(methoxycarbonyl)benzoic acid (CAS: 93116-99-5) in synthesis?

Several alternatives to 3-Iodo-5-(methoxycarbonyl)benzoic acid include 3-bromobenzoic acid, 3-chlorobenzoic acid, and 4-bromobenzoic acid. Common alternative reagents in synthesis include iodine and methoxycarbonyl reagents, which can be used to replace the iodine and methoxycarbonyl groups, respectively.

What is the market or research trend for 3-Iodo-5-(methoxycarbonyl)benzoic acid (CAS: 93116-99-5)?

The market for 3-Iodo-5-(methoxycarbonyl)benzoic acid (CAS: 93116-99-5) is driven by its use in pharmaceuticals and as a key intermediate in organic synthesis. Research trends indicate a focus on its applications in drug discovery and development, with increasing interest in its use as a precursor for various active pharmaceutical ingredients (APIs).

How should waste containing 3-Iodo-5-(methoxycarbonyl)benzoic acid (CAS: 93116-99-5) be handled?

Waste containing 3-Iodo-5-(methoxycarbonyl)benzoic acid (CAS: 93116-99-5) should be collected in appropriate containers and disposed of in accordance with local regulations. Incineration or professional waste disposal services are recommended to ensure proper disposal and environmental protection. Precautions should include proper ventilation and personal protective equipment to minimize exposure risks during handling.