Basic information
- Standard SMILES
Oc1ccc(I)cc1- InChIKey
VSMDINRNYYEDRN-UHFFFAOYSA-N- Molecular formula
- C6H5IO
- Average molar mass
- 220.01 g/mol
- Monoisotopic mass
- 219.93851278
Overview
4-iodophenol is an iodophenol.
Names & identifiers
- Preferred name
- 4-Iodophenol
- IUPAC
- 4-iodophenol
- English name
- 4-Iodophenol
- Molecular formula
- C6H5IO
- Molecular weight
- 220.01
Names & synonyms
4-IODOPHENOL540-38-5p-Iodophenol4-Hydroxyphenyl iodidep-Hydroxyiodobenzenepara-iodophenolDTXSID4052186BH194BAK0BNSC-91464DTXCID4030756CHEBI:43521RefChem:99468
Show more names
4-lodophenoIp-iodo-pheno4-iodo-pheno4-Iodophenol99%I**4-Iodophenol
208-745-5Phenol, 4-iodo-Phenol, p-iodo-MFCD000023274-iodo-phenol4-Hydroxyiodobenzenep-JodphenolIOL
Database identifiers
- CAS
540-38-5- PubChem CID
- 10894
- DTXSID
DTXSID4052186- ChEMBL
CHEMBL56475- ChEBI
CHEBI:43521- UNII
- BH194BAK0B
- EC Number
- 208-745-5
- Nikkaji
- J53.759D
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 66.9
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phenols
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Vapor Pressure0.00616 [mmHg]
Physical DescriptionWhite or reddish solid; [Merck Index] Light beige crystalline solid; [Alfa Aesar MSDS]
Collision Cross Section124.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4052186]
Physicochemical properties
- Melting point
- 92 · 92-94 °C(lit.)
- Boiling point
- 138 °C5 · 138 °C5 mm Hg(lit.)
- Density
- 1.8573 · 1.8573
- Flash point
- 138 °C/5mm · 138°C/5mm
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Crystals or Crystalline Powder
- pka
- 9.33 · 9.33(at 25℃)
- color
- Pink or beige to brown
- Water Solubility
- slightly soluble
- Sensitive
- Light Sensitive
- Merck
- 14 · 14,5036
- BRN
- 1904544 · 1904544
- Henry's Law Constant
- 4.6 · 4.6×101 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- Stability
- Stable. Incompatible with strong oxidizing agents.
- InChI
- 1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
- InChIKey
- VSMDINRNYYEDRN-UHFFFAOYSA-N
- SMILES
- Oc1ccc(I)cc1
- CAS DataBase Reference
- 540 · 540-38-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 194 BAK0B · BH194BAK0B
- NIST Chemistry Reference
- 4 · Phenol, 4-iodo-(540-38-5)
- EPA Substance Registry System
- p-Iodophenol (540-38-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H411
- Precautionary statements
- 501 · P501-P273-P264-P280-P302+P352-P391-P337+P313-P305+P351+P338-P362+P364-P332+P313
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C,Xi,Xn
- Risk Statements
- 21 · 21/22-34-36/37/38-20/21/22
- Safety Statements
- 26 · 26-36/37/39-45-22
- RIDADR
- 3261 · UN 3261 8/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 5600000 · SL5600000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- IRRITANT, LACHRYMATOR
- HS Code
- 29081900 · 29081900
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 OralSkin · Acute Tox. 4 OralSkin Corr. 1B
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Phenol. See 4-Fluorophenol.
Hazard Classes and CategoriesAcute Tox. 4 (87.5%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SL5600000
- ridadr
- UN 3261 8/PG 3
- hs_code
- 29081900
- risk_code
- 21/22-34-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- C,Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45-22
- hazard_class
- IRRITANT, LACHRYMATOR
- Storage Class
- 8A - Combustible corrosive hazardous materials
- Hazard statements
- H315-H319-H411
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralSkin Corr. 1B
- Precautionary statements
- P501-P273-P264-P280-P302+P352-P391-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-Iodophenol has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-iodophenoxy)oxane-2-carboxylic acid.
Uses & manufacturing
General Manufacturing InformationPhenol, 4-iodo-: ACTIVE
Applications
Uses4-Iodophenol is used in chemiluminescence imaging assays and experiments, as diagnostic agents in order to detect cancer cells in patients. It is also utilized in synthesizing agonists for the estrogen β receptor. Additionally, The compound finds extensive applications in various medical industries as well as in human and animal nutrition products such as pharmaceutical intermediates, and polarizing films for Liquid Crystal Display (LCD) chemicals.
Preparation methods
PreparationIt is obtained from 4-Aminophenol by diazotisation and substitution.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: 4-iodophenol is an iodophenol.
Related reactions
390 records
Linked notes
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