Basic information
- Standard SMILES
Cc1ccc(I)cc1- InChIKey
UDHAWRUAECEBHC-UHFFFAOYSA-N- Molecular formula
- C7H7I
- Average molar mass
- 218.03 g/mol
- Monoisotopic mass
- 217.95924822
Names & identifiers
- Preferred name
- 4-Iodotoluene
- IUPAC
- 1-iodo-4-methylbenzene
- English name
- 4-Iodotoluene
- Molecular formula
- C7H7I
- Molecular weight
- 218.04
Names & synonyms
4-Iodotoluene1-Iodo-4-methylbenzene624-31-7P-IODOTOLUENEBenzene, 1-iodo-4-methyl-p-Tolyl iodidep-MethyliodobenzeneToluene, p-iodo-1-Methyl-4-iodobenzeneG75KCN1AM8NSC-3776DTXSID4060785
Show more names
4-Iodotouene4-IodotoL4-lodotoluene4-IodotoIuene
RefChem:858092DTXCID6043333210-841-7MFCD000010591-iodo-4-methyl-benzene4-methyliodobenzenep-tolyliodide4-iodo toluene
Database identifiers
- CAS
624-31-7- PubChem CID
- 12207
- DTXSID
DTXSID4060785- UNII
- G75KCN1AM8
- EC Number
- 210-841-7
- Nikkaji
- J43.527I
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 62.8
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Monoaromatics
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physical DescriptionWhite to yellow solid; mp = 33-35 deg C; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 33 · 33-35 °C (lit.)
- Boiling point
- 211.5 °C · 211.5 °C (lit.)
- Density
- 1 · 1,678 g/cm3
- refractive index
- 1.6155 · 1.6155 (estimate)
- Flash point
- 194 °F · 194 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Solubility in methanol is almost transparent.
- form
- Crystalline Low Melting Mass
- color
- White to light yellow
- Water Solubility
- insoluble
- Sensitive
- Light Sensitive
- BRN
- 1903637 · 1903637
- InChI
- 1S/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
- InChIKey
- UDHAWRUAECEBHC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(I)cc1
- CAS DataBase Reference
- 624 · 624-31-7(CAS DataBase Reference)
- FDA UNII
- 75 KCN1AM8 · G75KCN1AM8
- NIST Chemistry Reference
- 1 · Benzene, 1-iodo-4-methyl-(624-31-7)
- EPA Substance Registry System
- 1 · Benzene, 1-iodo-4-methyl- (624-31-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 302 · P302+P352-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/38-36/37/38
- Safety Statements
- 24 · 24/25-26
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29036990 · 29036990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralSkin · Acute Tox. 4 OralSkin Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 20 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzene, 1-iodo-4-methyl-
Status: Active Update: 26-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/26721
4-Iodotoluene: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 4-Chlorotoluene.
Hazard Classes and CategoriesAcute Tox. 4 (40%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29036990
- risk_code
- 36/38-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralSkin Irrit. 2
- Precautionary statements
- P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-iodo-4-methyl-: ACTIVE
Applications
Usessuzuki reaction
Uses4-Iodotoluene is used in wide range of medicals industrial applications as well as in pharmaceutical intermediates, polarizing films for Liquid Crystal Display (LCD) chemicals.
General Description4-Iodotoluene undergoes Suzuki-Miyaura coupling reaction with phenylboronic acid catalyzed by (Ni,Mg)3Si2O5(OH)4 solid-solution nanotubes loaded with palladium. Cobalt-catalyzed coupling of 4-iodotoluene with thiophenols and alkanethiols has been investigated. Palladium/copper-catalyzed Sonogashira cross-coupling reaction of 4-iodotoluene with phenylacetylene has been studied.
Upstream & downstream products
Downstream products
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Related reactions
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