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3-Iodobenzoic acid

3-Iodobenzoic acid structure

CAS No:
618-51-9
Formula:
C7H5IO2
Chemical Name:
3-Iodobenzoic acid
Synonyms:
Benzoic acid,3-iodo-;Benzoic acid,m-iodo-;3-Iodobenzoic acid;m-Iodobenzoic acid;m-Carboxyiodobenzene;NSC 176131;NSC 74693;3-Iodobenzenecarboxylic acid;Benzoic acid,3-(iodocarbonyl)-;2375204-47-8
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

white to beige powder

3-iodobenzoic acid is an iodobenzoic acid with a single iodo substituent placed at the 3-position.

3-Iodobenzoic acid Basic Attributes

Molecular Weight：

248.02

Exact Mass：

248.02

BRN：

971088

EC Number：

210-555-2

NSC Number：

74693

DSSTox ID：

DTXSID6060682

HScode：

2916399090

Characteristics

PSA：

37.3

XLogP3：

3.1

Appearance：

White to beige Powder

Density：

2.0±0.1 g/cm3

Melting Point：

188.3 °C

Boiling Point：

337.2°C at 760 mmHg

Flash Point：

157.7±23.2 °C

Refractive Index：

1.666

Water Solubility：

soluble in Chloroform and Methanol. Insoluble in water.

Storage Conditions：

Refrigerator

Safety Information

Hazard category：

IRRITANT, LIGHT SENSITIVE

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

22-24/25-37/39-26

Marks：

Hazard note：

Irritant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 9 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Metabolism/Metabolites：

3-Iodobenzoic acid has known human metabolites that include 3-Iodobenzoyl glyucuronide.

MeSH Entry Terms：

3-iodobenzoate

3-Iodobenzoic acid Use and Manufacturing

Methods of Manufacturing

It is obtained by diazotization of m-aminobenzoic acid and replacement. Add m-aminobenzoic acid and sulfuric acid to the reactor and diazotize with sodium nitrite solution at 0-10°C. After filtering the diazotization solution, potassium iodide was added with stirring. After the addition is complete, boil for 12 minutes until there are no bubbles, cool, filter, wash with thiosulfuric acid solution, and recrystallize with water to obtain the finished product.

Uses

suzuki reaction

Manufacturing Info：

Benzoic acid, 3-iodo-: ACTIVE

Computed Properties

Molecular Weight:248.02
XLogP3:3.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:247.93343
Monoisotopic Mass:247.93343
Topological Polar Surface Area:37.3
Heavy Atom Count:10
Complexity:136
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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