Basic information
- CAS
51789-75-4- Standard SMILES
CCC(C#N)C(=O)O- InChIKey
XNINAOUGJUYOQX-UHFFFAOYSA-N- Molecular formula
- C5H7NO2
- Average molar mass
- 113.11 g/mol
- Monoisotopic mass
- 113.04767847
Names & identifiers
- Preferred name
- 2-Cyanobutanoic acid
- IUPAC
- 2-cyanobutanoic acid
- English name
- α-Ethylcyanoacetic acid
- Molecular formula
- C5H7NO2
- Molecular weight
- 113.11
Names & synonyms
2-cyanobutanoic acid51789-75-4DTXSID70292192RefChem:259691DTXCID00243334Butanoic acid, 2-cyano-alpha-Ethylcyanoacetic acidMFCD14544817Cyanbuttersaure1-Cyanopropane-1-carboxylic acid2-cyanobutanoicacidNSC80742
Show more names
2-Cyano-butyric acidα-Ethylcyanoacetic acid
1-cyanopropanecarboxylic acidSCHEMBL70684SCHEMBL6594464SCHEMBL7711631SCHEMBL28030356SCHEMBL28807120XNINAOUGJUYOQX-UHFFFAOYSA-NCCG-40379
Database identifiers
- CAS
51789-75-4- PubChem CID
- 255337
- DTXSID
DTXSID70292192- Nikkaji
- J89.646B
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 133
Physicochemical properties
- Boiling point
- 167 °C · 167 °C(Press: 26 Torr)
- Density
- 1.137 · 1.137±0.06 g/cm3(Predicted)
- pka
- 2.56 · 2.56±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers2 total
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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