3-Iodobenzonitrile
Basic information
- CAS
69113-59-3- Standard SMILES
N#Cc1cccc(I)c1- InChIKey
BGARPMGQRREXLN-UHFFFAOYSA-N- Molecular formula
- C7H4IN
- Average molar mass
- 229.02 g/mol
- Monoisotopic mass
- 228.93884713
Names & identifiers
- Preferred name
- 3-Iodobenzonitrile
- IUPAC
- 3-iodobenzonitrile
- English name
- 3-Iodobenzonitrile
- Molecular formula
- C7H4IN
- Molecular weight
- 229.02
Names & synonyms
3-Iodobenzonitrile69113-59-3DTXSID20219177RefChem:94453DTXCID40141668675-841-5BGARPMGQRREXLN-UHFFFAOYSA-Nm-iodobenzonitrile1-Cyano-3-iodobenzeneBenzonitrile, 3-iodo-MFCD000797623-iodo-benzonitrile
Show more names
3-lodobenzonitrile3-Cyanoiodobenzene3-Cyano-1-iodobenzene1-Iodo-3-cyanobenzene3-Iodobenzonitrile>3-Iodobenzonitrile,97%
3-Iodobenzonitrile, 98%CS-W010393AC-4098PS-77413-iodobenzenecarbonitrileZ578997248-Methyl3-iodobenzenecyanide
Database identifiers
- CAS
69113-59-3- PubChem CID
- 144341
- DTXSID
DTXSID20219177- EC Number
- 675-841-5
- Nikkaji
- J337.236G
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
- 135
Physicochemical properties
- Melting point
- 40 · 40-43 °C(lit.)
- Boiling point
- 260.1 · 260.1±23.0 °C(Predicted)
- Density
- 1.91 · 1.91±0.1 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Light yellow to Dark green
- Sensitive
- Light Sensitive
- InChI
- InChI=1S/C7H4IN/c8-7-3-1-2-6(4-7)5-9/h1-4H
- InChIKey
- BGARPMGQRREXLN-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(I)=C1
- CAS DataBase Reference
- 69113 · 69113-59-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
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
Danger
H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (66.7%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- ridadr
- 3439
- hs_code
- 29269090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36/37/39-26-37/39-24/25
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H301-H312-H315-H319-H332-H335
- Precautionary statements
Chemistry & industry
Applications
Usessuzuki reaction
Uses3-Iodobenzonitrile may be used as a starting reagent in the synthesis of tetrachloroisophthalo-[14C]-nitrile (TCIN). It may also be used in the preparation of:1-(3-iodophenyl)-3-{2-[4-(trifluoromethyl)-1-piperidinyl]ethyl}-2-imidazolidinonepiperidine derivativechiral amino acid anilide
General Description3-Iodobenzonitrile is a halogenated aromatic nitrile. Its standard (ρ° = 0.1MPa) molar enthalpy of formation was determined by combustion calorimetry.
Upstream & downstream products
Downstream products
Related reactions
62 records
Compound notes
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