Basic information
- CAS
3058-39-7- Standard SMILES
N#Cc1ccc(I)cc1- InChIKey
XOKDXPVXJWTSRM-UHFFFAOYSA-N- Molecular formula
- C7H4IN
- Average molar mass
- 229.02 g/mol
- Monoisotopic mass
- 228.93884713
Names & identifiers
- Preferred name
- 4-Iodobenzonitrile
- IUPAC
- 4-iodobenzonitrile
- English name
- 4-Iodobenzonitrile
- Molecular formula
- C7H4IN
- Molecular weight
- 229.02
Names & synonyms
4-Iodobenzonitrile3058-39-7Benzonitrile, 4-iodo-NSC 87894DTXSID3062819RefChem:99458DTXCID4038217608-503-2XOKDXPVXJWTSRM-UHFFFAOYSA-Np-Iodobenzonitrile1-Cyano-4-iodobenzeneBenzonitrile, p-iodo-
Show more names
On ioxynil4-iodo-benzonitril4-lodobenzonitrile4-Iodocyanobenzene4-Cyanophenyl iodidep-Cyanophenyl iodide
p-CyanoiodobenzeneMFCD000513104-iodo-benzonitrile4-iodobenzenecarbonitrilep-Jodbenzonitril4-CYANOIODOBENZENEp-iodo-benzonitrile4-Iodobenzonitrile, 97%
Database identifiers
- CAS
3058-39-7- PubChem CID
- 76467
- DTXSID
DTXSID3062819- EC Number
- 608-503-2
- Nikkaji
- J370.642G
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 127
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Physicochemical properties
- Melting point
- 124 · 124-128 °C(lit.)
- Boiling point
- 271.6 · 271.6±23.0 °C(Predicted)
- Density
- 1.9241 · 1.9241 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Powder or Chunks
- color
- Light yellow-brown
- Water Solubility
- Insoluble in water.
- Sensitive
- Light Sensitive
- InChI
- InChI=1S/C7H4IN/c8-7-3-1-6(5-9)2-4-7/h1-4H
- InChIKey
- XOKDXPVXJWTSRM-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(I)C=C1
- CAS DataBase Reference
- 3058 · 3058-39-7(CAS DataBase Reference)
- NIST Chemistry Reference
- 4 · Benzonitrile, 4-iodo-(3058-39-7)
- EPA Substance Registry System
- 4 · Benzonitrile, 4-iodo- (3058-39-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H319-H312-H332-H335
- Precautionary statements
- 261 · P261-P301+P310a-P305+P351+P338-P501a-P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 22 · 22-24/25-36/37/39-26
- RIDADR
- 3439 · 3439
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (54.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 11 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (54.5%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3439
- hs_code
- 29269090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25-36/37/39-26
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H301-H315-H319-H312-H332-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P261-P301+P310a-P305+P351+P338-P501a-P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 4-iodo-: INACTIVE
Applications
Usessuzuki reaction
Uses4-Iodobenzonitrile is used in organic synthesis. It is used as catalytic agent, petrochemical additive.
Uses4-Iodobenzonitrile may be used in the synthesis of the following:ethyl-4′-cyano-4-nitro[1,1′-biphenyl]-2-carboxylate via a multi-step reaction process2-(4-cyanophenyl)tellurophene obtained via Stille coupling with tellurophene2,5-bis(4-cyanophenyl)tellurophene obtained via Stille coupling with 2,5-bis(trimethylstannyl)telluropheneethyl-4′-cyano-6-{[(E)-phenylmethylidene]amino}[1,1′-biphenyl]-3-carboxylate via a multi-step reaction process
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
105 records
Compound notes
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