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4-Iodophenol

4-Iodophenol structure

CAS No:
540-38-5
Formula:
C6H5IO
Chemical Name:
4-Iodophenol
Synonyms:
Phenol,4-iodo-;Phenol,p-iodo-;4-Iodophenol;p-Iodophenol;4-Hydroxyiodobenzene;4-Hydroxyphenyl iodide;p-Hydroxyiodobenzene;NSC 91464;1-Iodo-4-hydroxybenzene;1779540-31-6
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

light brown powder

4-iodophenol is an iodophenol.

4-Iodophenol Basic Attributes

Molecular Weight：

220.01

Exact Mass：

220.01

BRN：

1904544

EC Number：

208-745-5

UNII：

BH194BAK0B

NSC Number：

91464

DSSTox ID：

DTXSID4052186

HScode：

29081900

Characteristics

PSA：

20.2

XLogP3：

2.91

Appearance：

Pink or beige to brown Crystals or Crystalline Powder

Density：

2.0±0.1 g/cm3

Melting Point：

93.5 °C

Boiling Point：

138 °C5 mm Hg(lit.)

Flash Point：

138°C/5mm

Refractive Index：

1.669

Water Solubility：

H2O: slightly soluble

Toxicity：

Peritoneal-mouse LD50: 700 mg/kg

Flammability characteristics：

Open flame

Safety Information

Hazard category：

IRRITANT, LACHRYMATOR

Transport codes：

UN 3261 8/PG 3

wgk germany：

hazard class code：

21/22-34-36/37/38-20/21/22

safety instructions：

26-36/37/39-45-22

RTECS Number：

SL5600000

Marks：

C,Xi,Xn

Storage features：

The warehouse is ventilated, low temperature and dry; stored and transported separately from food materials

Hazard note：

Irritant

Stability/Shelf Life：

Stable. Incompatible with strong oxidizing agents.

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H302-H312-H314

GHS Classification：

|Danger|H302 (87.23%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P264, P270, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P405, and P501|Aggregated GHS information provided by 47 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

moderately toxic

Drug Information

Metabolism/Metabolites：

4-Iodophenol has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-iodophenoxy)oxane-2-carboxylic acid.

MeSH Entry Terms：

4-iodophenol

4-Iodophenol Use and Manufacturing

Methods of Manufacturing

It is obtained by diazotization and substitution of p-aminophenol. The mixed solution of p-aminophenol, water and sulfuric acid was ice-cooled to 0°C, and the sodium nitrite solution was added within 1 hour with stirring. After the addition, continue stirring for 20 minutes, and then add concentrated sulfuric acid to obtain diazotized liquid. Pour the diazotization solution into the ice-cooled potassium iodide solution, then add copper powder, and stir at 75-80°C until the nitrogen-free gas is released. Cool to room temperature, extract three times with chloroform, combine the extracts and wash with dilute sodium thiosulfate solution. Dichloromethane recovery. The steamed residue was distilled under reduced pressure, and the fractions of 135-140°C (61.3kPa) were collected, and the crude p-iodophenol was obtained by cooling and crystallization. Crystallized with dilute ethanol to obtain fine products. The yield is about 70%.

Uses

4-Iodophenol is used in chemiluminescence imaging assays and experiments, as diagnostic agents in order to detect cancer cells in patients. Also it is used in the synthesis of agonists towards the estrogen β receptor.

Manufacturing Info：

Phenol, 4-iodo-: ACTIVE

Computed Properties

Molecular Weight:220.01
XLogP3:2.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Exact Mass:219.93851
Monoisotopic Mass:219.93851
Topological Polar Surface Area:20.2
Heavy Atom Count:8
Complexity:66.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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