Basic information
- CAS
618-51-9- Standard SMILES
O=C(O)c1cccc(I)c1- InChIKey
KVBWBCRPWVKFQT-UHFFFAOYSA-N- Molecular formula
- C7H5IO2
- Average molar mass
- 248.02 g/mol
- Monoisotopic mass
- 247.9334274
Overview
3-iodobenzoic acid is an iodobenzoic acid with a single iodo substituent placed at the 3-position.
Names & identifiers
- Preferred name
- 3-Iodobenzoic acid
- IUPAC
- 3-iodobenzoic acid
- English name
- 3-Iodobenzoic acid
- Molecular formula
- C7H5IO2
- Molecular weight
- 248.02
Names & synonyms
3-IODOBENZOIC ACID618-51-9m-Iodobenzoic acidBenzoic acid, 3-iodo-Q4ZCP9G95XNSC-74693DTXSID6060682CHEBI:166852RefChem:502760DTXCID0043133210-555-2Benzoic acid, m-iodo-
Show more names
3-IodobenzoicIodobenzoic aci3-iodo-benzoicacim-IodobenaoicacidM-IODOBENZIOC ACID3-lod-benzoic acidRARECHEM AL BO 06873-iodobenzonic acid
3-Iodo-benzoic acidMFCD00002496UNII-Q4ZCP9G95XNSC74693STR07725SB66453EN300-17391AB01333667-02
Database identifiers
- CAS
618-51-9- PubChem CID
- 12060
- DTXSID
DTXSID6060682- ChEMBL
CHEMBL67526- ChEBI
CHEBI:166852- UNII
- Q4ZCP9G95X
- EC Number
- 210-555-2
- Nikkaji
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
LogP3.0
Physicochemical properties
- Melting point
- 185 · 185-187 °C(lit.)
- Boiling point
- 337.2 · 337.2±25.0 °C(Predicted)
- Density
- 2.217 · 2.2170 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform, Methanol
- form
- Powder
- pka
- 3.8 · 3.8(at 25℃)
- color
- White to beige
- Water Solubility
- Soluble in Chloroform and Methanol. Insoluble in water.
- Sensitive
- Light Sensitive
- BRN
- 971088 · 971088
- InChI
- InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzoic acid, 3-iodo-
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25-37/39-26
- hazard_class
- IRRITANT, LIGHT SENSITIVE
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
Metabolism/Metabolites3-Iodobenzoic acid has known human metabolites that include 3-Iodobenzoyl glyucuronide.
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-iodo-: ACTIVE
Applications
Description3-Iodobenzoic acid is added as UV absorbing background electrolyte in separation of uncharged cyclodextrins and their derivatives by capillary electrophoresis.3-Iodobenzoic acid was used in solid phase synthesis of γ-turn mimetic library.
Usessuzuki reaction
Uses3-Iodobenzoic acid is used in solid phase synthesis of γ-turn mimetic library. It is used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuff.
Uses3-Iodobenzoic acid was used in solid phase synthesis of γ-turn mimetic library.
General Description3-Iodobenzoic acid is added as UV absorbing background electrolyte in separation of uncharged cyclodextrins and their derivatives by capillary electrophoresis.
Upstream & downstream products
Upstream raw materials
Related reactions
124 records
Compound notes
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