Basic information
- Standard SMILES
N#CCI- InChIKey
VODKOOOHHCAWFR-UHFFFAOYSA-N- Molecular formula
- C2H2IN
- Average molar mass
- 166.95 g/mol
- Monoisotopic mass
- 166.92319706
Names & identifiers
- Preferred name
- Iodoacetonitrile
- IUPAC
- 2-iodoacetonitrile
- English name
- Iodoacetonitrile
- Molecular formula
- C2H2IN
- Molecular weight
- 166.95
Names & synonyms
Iodoacetonitrile624-75-9Acetonitrile, iodo-EINECS 210-860-0DTXSID8073215NSC 81208Acetonitrile, iodoRefChem:148504DTXCID0043341210-860-0InChI=1/C2H2IN/c3-1-2-4/h1HVODKOOOHHCAWFR-UHFFFAOYSA-N
Show more names
AKOS 91685odoacetonitrileCyanoiodomethane10doacetonitrileiodomethyl cyanideIodoacetonitrile>
2-iodoacetonitrileMFCD00001886EXK5ZB5CF6C2H2INcyanomethyl iodideUNII-EXK5ZB5CF6NSC-81208CS-W016050
Database identifiers
- CAS
624-75-9- PubChem CID
- 69356
- DTXSID
DTXSID8073215- UNII
- EXK5ZB5CF6
- EC Number
- 210-860-0
- Nikkaji
- J96.178G
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 4
- Formal charge
- 0
- Complexity
- 41.2
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesCoriolis coupling
Physical DescriptionDark amber liquid; [MSDSonline]
Physicochemical properties
- Boiling point
- 182 · 182-184 °C/720 mmHg (lit.)
- Density
- 2.307 g/mL · 2.307 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.574(lit.)
- RTECS
- 740000 · AM0740000
- Flash point
- 187 °F · 187 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform, Methanol (Slightly)
- form
- Liquid
- Specific Gravity
- 2.307 · 2.307
- color
- Clear red to brown
- Water Solubility
- Soluble in benzene, alcohol, acetone, ether. Slightly soluble in water. Insoluble in hexane.
- Sensitive
- Light Sensitive
- BRN
- 1734628 · 1734628
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- Stability
- Light Sensitive
- CAS DataBase Reference
- 624 · 624-75-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 ZB5CF6 · EXK5ZB5CF6
- NIST Chemistry Reference
- Iodoacetonitrile(624-75-9)
- EPA Substance Registry System
- Acetonitrile, iodo- (624-75-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H314
- Precautionary statements
- 270 · P270-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338
- Hazard Codes
- C,T
- Risk Statements
- 22 · 22-34-36/37/38-23/24/25
- Safety Statements
- 26 · 26-36/37/39-45-24/25
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- F
- 8 · 8-10-19-21
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29269090 · 29269090
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant; [MSDSonline] See NITRILES.
Hazard Classes and CategoriesAcute Tox. 4 (95.7%)
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Safety data
- F
- 8-10-19-21
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29269090
- risk_code
- 22-34-36/37/38-23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- C,T
- safety_code
- 26-36/37/39-45-24/25
- hazard_class
- 8
- packing_group
- II
- Hazard statements
- H301-H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Precautionary statements
- P270-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Applications
UsesIodoacetonitrile is used for alkylation of nucleophiles. It undergoes Reformatsky and Wittig-type reactions with aldehydes.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
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Related reactions
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