Benzoic acid, 2-iodo-, methyl ester
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Basic information
- CAS
610-97-9- Standard SMILES
COC(=O)c1ccccc1I- InChIKey
BXXLTVBTDZXPTN-UHFFFAOYSA-N- Molecular formula
- C8H7IO2
- Average molar mass
- 262.04 g/mol
- Monoisotopic mass
- 261.94908
Names & identifiers
- Preferred name
- Benzoic acid, 2-iodo-, methyl ester
- IUPAC
- methyl 2-iodobenzoate
- English name
- Methyl 2-iodobenzoate
- Molecular formula
- C8H7IO2
- Molecular weight
- 262.04
Names & synonyms
Methyl 2-iodobenzoate610-97-92-Iodobenzoic acid methyl esterMethyl o-iodobenzoateBenzoic acid, 2-iodo-, methyl esterBenzoic acid, o-iodo-, methyl esterHCW7KL2LZNEINECS 210-243-6NSC 34638NSC-34638AI3-11097DTXSID7060594
Show more names
IBM2-Iodobenzoate2-Iodo Methyl Benzoatemethyl iodobenzoateMethy1O-Methyl iodideMethyl 2-iodobenzoRARECHEM AL BF 0562Methyl-2-iodbenzoat
RefChem:565656DTXCID6042941Benzoic acid, o-iodo-, methyl ester (8CI)210-243-6Methyl-2-iodobenzoateMFCD000163512-Iodo-Benzoic Acid Methyl EsterMETHYL2-IODOBENZOATE
Database identifiers
- CAS
610-97-9- PubChem CID
- 69132
- DTXSID
DTXSID7060594- UNII
- HCW7KL2LZN
- EC Number
- 210-243-6
- Nikkaji
- J96.150G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 147
Experimental & physicochemical properties
Kovats Retention Index1439；1439
Physicochemical properties
- Melting point
- 64 °C · 64°C
- Boiling point
- 149 · 149-150 °C/10 mmHg (lit.)
- Density
- 1.784 g/mL · 1.784 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.604(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform, Ethyl Acetate (Slightly), Methanol
- form
- Crystalling or Flaky Powder
- color
- White
- Water Solubility
- INSOLUBLE
- Sensitive
- Light Sensitive
- BRN
- 2206859 · 2206859
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 85 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationStatus: No longer Valid Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24639
Hazard Classes and CategoriesSkin Irrit. 2 (98.8%)；Eye Irrit. 2A (98.8%)；STOT SE 3 (97.6%)
Regulatory information
Regulatory InformationStatus: No longer Valid Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24639
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-iodo-, methyl ester: INACTIVE
Applications
UsesMethyl 2-iodobenzoate may be used in the preparation of:N-substituted 4-methylene-3,4-dihydro-1(2H)-isoquinolin-1-onesmethyl diphenylacetylene-2-carboxylatemethyl 2-heptynylphenylbenzoate(E)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic acid methyl ester4-(2-carbomethoxyphenyl)-3-(1-methylethoxy)cyclobut-3-ene-1,2-dione3-(2-carbomethoxyphenyl)-4-methylcyclobuten-3-ene-1,2-dione 2-(ethylene acetal)
General DescriptionMethyl 2-iodobenzoate can be prepared from 2-iodobenzoic acid via esterification. It undergoes cobalt-catalyzed cyclization with aldehydes to form phthalide derivatives. The microbial dihydroxylation of methyl 2-iodobenzoate forms a nonracemic iodocyclohexene carboxylate intermediate. This intermediate forms the precursor for preparing kibdelone C.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
67 records
Compound notes
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