Basic information
- CAS
3515-93-3- Standard SMILES
N#CCCC=O- InChIKey
CGFGIKNLZTZJDE-UHFFFAOYSA-N- Molecular formula
- C4H5NO
- Average molar mass
- 83.09 g/mol
- Monoisotopic mass
- 83.03711378
Names & identifiers
- Preferred name
- 4-Oxobutanenitrile
- IUPAC
- 4-oxobutanenitrile
- English name
- 3-formylpropiononitrile
- Molecular formula
- C4H5NO
- Molecular weight
- 83.09
Names & synonyms
4-Oxobutanenitrile3515-93-33-Formylpropiononitrile9EX6BD683VDTXSID60188651RefChem:1071362DTXCID20111142222-518-83-CYANOPROPANAL3-cyanopropionaldehydeButanenitrile, 4-oxo-beta-Cyanopropionaldehyde
Show more names
b-CyanopropionaldehydeButanenitrile,4-oxo-(9CI)Butanenitrile, 4-oxo-(9CI)4-(4-Methyl-1-piperazinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
Propanal, 3-cyano-MFCD00797978Succinaldehydonitrile4-OxobutyronitrileEINECS 222-518-8Butanenitrile,4-oxa4-formylbutanenitrate3-Formylpropionitrile
Database identifiers
- CAS
3515-93-3- PubChem CID
- 77049
- DTXSID
DTXSID60188651- UNII
- 9EX6BD683V
- EC Number
- 222-518-8
- Nikkaji
- J40.464K
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 78.8
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Boiling point
- 77 °C · 77 °C
- Density
- 0.974 · 0.974±0.06 g/cm3(Predicted)
- InChI
- InChI=1S/C4H5NO/c5-3-1-2-4-6/h4H,1-2H2
- InChIKey
- CGFGIKNLZTZJDE-UHFFFAOYSA-N
- SMILES
- C(#N)CCC=O
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313
- RIDADR
- 3276 · UN3276
- HazardClass
- 6.1 · 6.1
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- UN3276
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_class
- 6.1
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313
Chemistry & industry
Applications
Uses3-Cyanopropanal is used in the preparation of a tetraazine aromatic polymer backbone as well as in the prebiotic synthesis of cysteine pepetides.
Upstream & downstream products
Upstream raw materials
Suppliers36 total
广州诚创生物科技有限公司18027266590 · [email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
上海景颜化工科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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