Basic information
- CAS
51934-41-9- Standard SMILES
CCOC(=O)c1ccc(I)cc1- InChIKey
YCBJOQUNPLTBGG-UHFFFAOYSA-N- Molecular formula
- C9H9IO2
- Average molar mass
- 276.07 g/mol
- Monoisotopic mass
- 275.96472753
Names & identifiers
- Preferred name
- Ethyl 4-iodobenzoate
- IUPAC
- ethyl 4-iodobenzoate
- English name
- Ethyl 4-iodobenzoate
- Molecular formula
- C9H9IO2
- Molecular weight
- 276.07
Names & synonyms
Ethyl 4-iodobenzoate51934-41-9DTXSID0049311DTXCID502926752J05H935TYCBJOQUNPLTBGG-UHFFFAOYSA-BENZOIC ACID, 4-IODO-, ETHYLESTERRefChem:595453429-550-3610-760-0InChI=1/C9H9IO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3p-Iodobenzoic acid ethyl ester
Show more names
Ethyl-4-zodabenzoateETHY1-4-IODOBENZOATE4-Iodobenzoic acid ethylIBEETHYL 4-IODOBENEthyl 4-IodobenzoETHYL 4-IODOBENZENERARECHEM AL BI 0710
ethyl p-iodobenzoate4-Iodobenzoic Acid Ethyl Ester4-iodo-benzoic acid ethyl esterBenzoic acid, 4-iodo-, ethyl esterethyl-4 iodobenzoateethyl 4-iodo-benzoateEthyl -4-iodobenzoateMFCD00017344
Database identifiers
- CAS
51934-41-9- PubChem CID
- 142891
- DTXSID
DTXSID0049311- ChEMBL
CHEMBL3185411- UNII
- 52J05H935T
- EC Number
- 429-550-3、610-760-0
- Nikkaji
- J47.219K
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Melting point
- 267 °C · 267 °C
- Boiling point
- 281 · 281-283 °C
- Density
- 1.641 g/mL · 1.641 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5880(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform, Dichloromethane, Ethyl Acetate, Hexane
- form
- Liquid
- Specific Gravity
- 1.66 · 1.66
- color
- Clear colorless to yellow
- Water Solubility
- insoluble
- Sensitive
- Light Sensitive
- BRN
- 2208568 · 2208568
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (22.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4370
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (22.4%)
Safety data
- F
- 8
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- ridadr
- UN 3082 9/PG 3
- hs_code
- 29163990
- risk_code
- 51/53-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- N,Xi,C
- hazard_note
- Irritant
- safety_code
- 61-24/25
- hazard_class
- IRRITANT, LIGHT SENSITIVE
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Applications
UsesEthyl 4-iodobenzoate can be used in the synthesis of biphenyl derivatives via Negishi cross coupling with the intermediates of the type ArMg(tmp)·2LiCl (tmp = trimethylolpropane). It can also be used as a starting material in the synthesis of p-carbomethoxyphenylmagnesium bromide, a polyfunctional organometallic reagent that can be used as building block in the synthesis of complex target molecules.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
628 records
Compound notes
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