Basic information
- CAS
628-87-5- Standard SMILES
N#CCNCC#N- InChIKey
BSRDNMMLQYNQQD-UHFFFAOYSA-N- Molecular formula
- C4H5N3
- Average molar mass
- 95.1 g/mol
- Monoisotopic mass
- 95.04834717
Overview
Iminodiacetonitrile is a secondary amino compound that is ammonia in which two of the hydrogens are substituted by cyanomethyl groups. It is a secondary amino compound, a dinitrile and an aliphatic nitrile. It is functionally related to an acetonitrile.
Names & identifiers
- Preferred name
- Iminodiacetonitrile
- IUPAC
- 2-(cyanomethylamino)acetonitrile
- English name
- Iminodiacetonitrile
- Molecular formula
- C4H5N3
- Molecular weight
- 95.1
Names & synonyms
Iminodiacetonitrile628-87-5Acetonitrile, 2,2'-iminobis-1,1'-ImidodiacetonitrileAcetonitrile, iminodi-2,2'-Iminobisacetonitrile2,2'-iminodiacetonitrileBis(cyanomethyl)amine2-[(cyanomethyl)amino]acetonitrileDi(cianometil)ammina2406 I.S.Di(cianometil)ammina [Italian]
Show more names
IDAN2,2'-Azanediyldiacetonitrile2406i.s.Iminodiacetonirileiminodi-acetonitrilTIMTEC-BB SBB006575Imidodicarbonitrile
DTXSID3041580BRN 0773803AI3-60248EINECS 211-058-3NSC 263496Acetonitrile, iminodiRID64Y718ADTXCID1021580
Database identifiers
- CAS
628-87-5- PubChem CID
- 69413
- DTXSID
DTXSID3041580- ChEMBL
CHEMBL3186090- ChEBI
CHEBI:71189
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 59.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 104
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physical Description
Dry Powder
Tan to light brown odorless crystals; [Akzo Nobel MSDS]
Physicochemical properties
- Melting point
- 69 · 69-71 °C(lit.)
- Boiling point
- 167.6 °C · 167.6°C (rough estimate)
- Density
- 1.1031 · 1.1031 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- -1.25 · -1.25±0.20(Predicted)
- color
- White to Almost white
- Water Solubility
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, P273, 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 101 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Acetonitrile, 2,2'-iminobis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetonitrile, 2,2'-iminobis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Acetonitrile, 2,2'-iminobis-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards Summary
Causes somnolence, effects on food intake, and other gastrointestinal changes in dermal lethal-dose studies of rabbits; Causes somnolence, tremor, and other gastrointestinal changes in oral lethal-dose studies of rats; [RTECS] May cause respiratory tract irritation (not expected to cause skin or eye irritation); [Akzo Nobel MSDS] See beta,beta'-Iminodipropionitrile. See NITRILES.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Chemistry & industry
Uses & manufacturing
UsesUsed as a chemical intermediate; [Akzo Nobel MSDS]
U.S. Production2020: 39,683 lb
Industry UsesChelating agent
General Manufacturing Information
Not Known or Reasonably Ascertainable
Acetonitrile, 2,2'-iminobis-: ACTIVE
Applications
UsesIminodiacetonitrile is used as a chemical intermediate. It is also used in the preparation of iminodiacetic acid. Further, it is used to study the interference of nitriles in cyanide determination.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Related reactions
3 records
Compound notes
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