Basic information
- Standard SMILES
O=C(O)c1ccccc1I- InChIKey
CJNZAXGUTKBIHP-UHFFFAOYSA-N- Molecular formula
- C7H5IO2
- Average molar mass
- 248.02 g/mol
- Monoisotopic mass
- 247.9334274
Overview
2-iodobenzoic acid is an iodobenzoic acid with a single iodo substituent placed at the 2-position. It is an iodobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-iodobenzoate.
Names & identifiers
- Preferred name
- 2-Iodobenzoic acid
- IUPAC
- 2-iodobenzoic acid
- English name
- 2-Iodobenzoic acid
- Molecular formula
- C7H5IO2
- Molecular weight
- 248.02
Names & synonyms
2-IODOBENZOIC ACID88-67-5o-Iodobenzoic acidBenzoic acid, 2-iodo-7Q00V80J7QNSC-3772DTXSID6058976CHEBI:287979OISBo-iodobenzoic-(125)I acid2-iodobenzoic-(125)I acidRefChem:473771
Show more names
2-IODO BENZONIC ACIDNSC 3772usafek-572'LGC' (4009)O-iodine acidIodobenzoicAcid2-lodhenxoieacid
DTXCID6048624201-850-7Iodobenzoic acidBenzoic acid, o-iodo-USAF EK-572MFCD00002419Kyselina o-jodbenzoovao-Jod-benzoesaeure
Database identifiers
- CAS
1321-07-9、88-67-5- PubChem CID
- 6941
- DTXSID
DTXSID6058976- ChEMBL
CHEMBL112424- ChEBI
CHEBI:287979- UNII
- 7Q00V80J7Q
- EC Number
- 201-850-7、695-036-2
- Nikkaji
- J38.418F
Properties
Computed structural properties
- XLogP
- 2.4
- 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
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesCrystal structure
LogP2.45
Vapor Pressure0.000198 [mmHg]
Physical DescriptionWhite solid; [Merck Index] Light brown powder; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 160 · 160-162 °C(lit.)
- Boiling point
- 313.9 · 313.9±25.0 °C(Predicted)
- Density
- 2.25 · 2.25
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Soluble in dimethyl sulfoxide and methanol
- pka
- 2.85 · 2.85(at 25℃)
- form
- Powder, Crystals or Flakes
- color
- Light yellow to orange-brown
- Water Solubility
- sparingly soluble
- Sensitive
- Light Sensitive
- Merck
- 14 · 14,5030
- BRN
- 1861406 · 1861406
- Stability
- Stable. Incompatible with strong oxidizing agents, strong bases.
- InChI
- 1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- CJNZAXGUTKBIHP-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccccc1I
- CAS DataBase Reference
- 88 · 88-67-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 Q00V80J7Q · 7Q00V80J7Q
- NIST Chemistry Reference
- 2 · Benzoic acid, 2-iodo-(88-67-5)
- EPA Substance Registry System
- 2 · Benzoic acid, 2-iodo- (88-67-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-37/38-41-36/37/38-20/21/22
- Safety Statements
- 26 · 26-39-24/25-22-36
- WGK Germany
- 3 · 3
- RTECS
- 2975000 · DH2975000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- IRRITANT, LIGHT SENSITIVE
- HS Code
- 29163900 · 29163900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 123 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2-iodo-
Status: No longer Valid Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24645
Benzoic acid, 2-iodo-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; Harmful by ingestion; Targets the thyroid; [Sigma-Aldrich MSDS] See Benzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (99.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH2975000
- hs_code
- 29163900
- risk_code
- 22-37/38-41-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-39-24/25-22-36
- hazard_class
- IRRITANT, LIGHT SENSITIVE
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-iodo-: ACTIVE
Applications
Description2-iodobenzoic acid and its derivatives are important pharmaceutical and chemical raw materials, which are necessary for the synthesis of various high-iodine reagents. It is commonly used as a precursor for the synthesis of 2-Iodoxybenzoic acid (IBX) and Dess-Martin peridinane, which are used as mild oxidants. It is also used in Suziki reaction.
UsesReagent for detection of sulfhydryl groups in proteins. 2-Iodobenzoic acid acts as a precursor in the preparation of 2-Iodoxybenzoic acid (IBX) and Dess-Martin periodinane, which finds application as an oxidizing agent in synthetic chemistry. It is also used in Suzuki reaction.
Preparation methods
Preparation2-Iodobenzoic acid is obtained from Anthranilic acid by diazotization and substitution. Diazotization of Anthranilic acid with sodium nitrite in the presence of sulfuric acid, control the temperature below 10℃, filter the diazotization solution, add the mixture of potassium iodide and sulfuric acid, stir for 10min after addition, and boil. Filter, wash with sodium thiosulfate solution, 2-Iodobenzoic acid can be recrystallized from water.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: An iodobenzoic acid with a single iodo substituent placed at the 2-position.
Related reactions
156 records
Linked notes
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