Basic information
- CAS
40400-15-5- Standard SMILES
N#CCc1ccccc1I- InChIKey
FPSGTRJUQLYLHE-UHFFFAOYSA-N- Molecular formula
- C8H6IN
- Average molar mass
- 243.04 g/mol
- Monoisotopic mass
- 242.95449719
Names & identifiers
- Preferred name
- 2-Iodophenylacetonitrile
- IUPAC
- 2-(2-iodophenyl)acetonitrile
- English name
- 2-Iodophenylacetonitrile
- Molecular formula
- C8H6IN
- Molecular weight
- 243.04
Names & synonyms
2-Iodophenylacetonitrile2-(2-iodophenyl)acetonitrile40400-15-52-Iodobenzyl cyanide2-IodobenzeneacetonitrileMFCD00040888Benzeneacetonitrile, 2-iodo-(2-iodo-phenyl)-acetonitrileSCHEMBL533864DTXSID40402882o-Iodobenzyl cyanide(2-iodophenyl)acetonitrile
Show more names
O-IODOPHENYLACETONITRILE2-iodo-2-phenylacetonitrile2-Iodophenylacetonitrile 97%2-Iodophenylacetonitrile,96%
2-Iodo2-iodo-phenylacetonitrileA8250922-(2-iodophenyl)ethanenitrile2-Iodophenylacetonitrile, 97%SCHEMBL29385884WLZ4070CK2046
Database identifiers
- CAS
40400-15-5- PubChem CID
- 4402282
- DTXSID
DTXSID40402882- EC Number
- 627-729-2
- Nikkaji
- J31.184G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Melting point
- 29 · 29-31 °C
- Boiling point
- 113 · 113-120 °C0.5 mm Hg(lit.)
- Density
- 1.75 g/mL · 1.75 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.618(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Appearance
- White to light yellow Solid
- Sensitive
- Light Sensitive
- BRN
- 2083106 · 2083106
- InChI
- 1S/C8H6IN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
- InChIKey
- FPSGTRJUQLYLHE-UHFFFAOYSA-N
- SMILES
- Ic1ccccc1CC#N
- CAS DataBase Reference
- 40400 · 40400-15-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
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
Warning
H302 (100%): 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 45 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. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 3276
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn
- safety_code
- 23-26-36
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H312-H315-H319-H332-H335-H331
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses2-Iodophenylacetonitrile may be used in the preparation of:2-aminobiphen-2-ylacetonitrileethyl (2-iodophenyl)iminoacetate hydrochloride3,4-disubstituted 2-naphthalenaminesIt may also be used in the preparation of the following nitriles:2-(2-iodophenyl)-2-methylpropanenitrile1-(2-iodophenyl)cyclopentanecarbonitrile5-bromo-2-(2-iodophenyl)pentanenitrile2-(2-iodophenyl)-2-propylpentanenitrile 1-(2-iodophenyl)cyclohexanecarbonitrile1-(2-Iodophenyl)cyclopropanecarbonitrile
General Description2-Iodophenylacetonitrile is a 2-aryl substituted nitrile. It reacts with lactams to form ring-fused isoquinolinones via palladium-catalyzed carboxamidation in tandem with aldol condensation.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers66 total
南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）
Related reactions
9 records
Compound notes
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