Basic information
- CAS
696-62-8- Standard SMILES
COc1ccc(I)cc1- InChIKey
SYSZENVIJHPFNL-UHFFFAOYSA-N- Molecular formula
- C7H7IO
- Average molar mass
- 234.03 g/mol
- Monoisotopic mass
- 233.95416284
Overview
(alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein) is a member of methoxybenzenes.
Names & identifiers
- Preferred name
- 4-Iodoanisole
- IUPAC
- 1-iodo-4-methoxybenzene
- English name
- 4-Iodoanisole
- Molecular formula
- C7H7IO
- Molecular weight
- 234.03
Names & synonyms
Show more names
Database identifiers
- CAS
696-62-8- PubChem CID
- 69676
- DTXSID
DTXSID7061015- ChEBI
CHEBI:174192- UNII
- ZN7Y5PP2KW
- EC Number
- 211-798-7
- Nikkaji
- J93.739H
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 77
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 50 · 50-53 °C(lit.)
- Boiling point
- 237 °C726 · 237 °C726 mm Hg(lit.)
- Density
- 1.7904 · 1.7904 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in ethanol, ether, chloroform.
- form
- Crystalline Powder and Chunks
- color
- Off-white to brown
- Sensitive
- Light Sensitive
- BRN
- 1906692 · 1906692
- InChI
- 1S/C7H7IO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
- InChIKey
- SYSZENVIJHPFNL-UHFFFAOYSA-N
- SMILES
- COc1ccc(I)cc1
- CAS DataBase Reference
- 696 · 696-62-8(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · Benzene, 1-iodo-4-methoxy-(696-62-8)
- EPA Substance Registry System
- 1 · Benzene, 1-iodo-4-methoxy- (696-62-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-24/25
- WGK Germany
- 3 · 3
- F
- 8 · 8
- TSCA
- TSCA listed
- HS Code
- 29093090 · 29093090
- Storage Class
- 11 · 11 - Combustible Solids
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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety data
- F
- 8
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29093090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
Applications
Description4-Iodoanisole (chemical formula: C7H7IO) is an organic compound being soluble in ethanol, ether and chloroform. It has a wide range of medicals industrial applications. For example, it can be used as human and animal nutrition products, antiseptics, disinfectants, pharmaceutical intermediates, polarizing films for liquid crystal display (LCD) chemicals. Its iodine derivatives can also be used as organic building blocks and analytic reagents.
Uses4-Iodoanisole is used in wide range of medicals industrial applications as well as in human and animal nutrition products, pharmaceutical intermediates, polarizing films for Liquid Crystal Display (LCD) chemicals. Iodine derivatives are also used as organic building blocks, analytical reagents.
Preparation methods
Preparation4-Iodoanisole is synthesized by the reaction of anisole with iodine chloride. Add anisole to glacial acetic acid, stir and slowly add iodine chloride. After the addition was completed, the temperature was refluxed for 3.5h. Cool, pour into ice water, and precipitate p-iodoanisole. After it was separated, the free iodine was washed with 5% sodium sulfite, then washed with water, distilled under reduced pressure, and the fractions with a boiling point of 140-160 °C (5.33 kPa) were collected and cooled to 0 °C for filtration. Wash with methanol and recrystallize to obtain the finished product.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Additional notes
DefinitionChEBI: (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein) is a member of methoxybenzenes.
Related reactions
Compound notes
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