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4-Iodobenzoic acid

4-Iodobenzoic acid structure

CAS No:
619-58-9
Formula:
C7H5IO2
Chemical Name:
4-Iodobenzoic acid
Synonyms:
Benzoic acid,4-iodo-;Benzoic acid,p-iodo-;4-Iodobenzoic acid;p-Iodobenzoic acid;p-Iodobenzenecarboxylic acid;NSC 176127;NSC 3773;Iodobenzene-4-carboxylic acid
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

4-Iodobenzoic acid is white to off-white powder

4-Iodobenzoic acid Basic Attributes

Molecular Weight：

248.02

Exact Mass：

248.02

BRN：

1860232

EC Number：

210-603-2

UNII：

IPO4LYQ1EN

NSC Number：

3773

HScode：

29163900

Characteristics

PSA：

37.3

XLogP3：

Appearance：

White to off-white Powder

Density：

2.0±0.1 g/cm3

Melting Point：

270 °C

Boiling Point：

318.5°C at 760 mmHg

Flash Point：

>110℃

Refractive Index：

1.666

Water Solubility：

H2O: 0.04 g/L (25 ºC)

Storage Conditions：

Store at RT.

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：

26-36-37/39

RTECS Number：

DH2976000

Marks：

Hazard note：

Irritant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (97.87%): 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 47 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Metabolism/Metabolites：

4-Iodobenzoic acid has known human metabolites that include 4-Iodobenzoyl glyucuronide.

MeSH Entry Terms：

(125I)-para-iodobenzoate

4-Iodobenzoic acid Use and Manufacturing

Methods of Manufacturing

It is obtained by diazotization and substitution of p-aminobenzoic acid. P-carbamic acid and sulfuric acid were added to the reactor, and sodium nitrite was added to diazotize below 10°C. The potassium iodide solution was slowly added with stirring. After the addition is complete, heat until the reaction solution fades red. Then cool, filter, and wash to get crude product. Recrystallize with acid and alkali and ethanol to get the finished product.

Uses

It was used in the synthesis of [hydroxy(4-carboxyphenyl)iodonium]ion in situ that helps in the cleavage of a variety of alkenes.

Manufacturing Info：

Benzoic acid, 4-iodo-: ACTIVE

Computed Properties

Molecular Weight:248.02
XLogP3:3
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:128
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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