2-Ethyl-3-(3-nitrophenyl)propenoic acid
Basic information
- CAS
5253-02-1- Standard SMILES
CCC(=Cc1cccc([N+](=O)[O-])c1)C(=O)O- InChIKey
QMUHBYNLXQHZNR-UHFFFAOYSA-N- Molecular formula
- C11H11NO4
- Average molar mass
- 221.21 g/mol
- Monoisotopic mass
- 221.06880783
Names & identifiers
- Preferred name
- 2-Ethyl-3-(3-nitrophenyl)propenoic acid
- IUPAC
- 2-[(3-nitrophenyl)methylidene]butanoic acid
- English name
- alpha-Ethyl-3-nitrocinnamic acid
- Molecular formula
- C11H11NO4
- Molecular weight
- 221.21
Names & synonyms
2-ethyl-3-(3-nitrophenyl)propenoic acidSCHEMBL1613935m-nitro-alpha-ethylcinnamic acidQMUHBYNLXQHZNR-UHFFFAOYSA-NDTXSID1012300132-(3-Nitro-benzylidene)-butyric acid2-[(3-Nitrophenyl)methylene]butanoic acidDB-041776alpha-ETHYL-m-NITROCINNAMIC ACIDLOW MELTING ISOMER-Ethyl-m-nitrocinnamicacidalpha-Ethyl-3-nitrocinnamic acidALPHA-ETHYL-M-NITROCINNAMIC ACID
Show more names
2-Ethyl-3-(3-nitrophenyl)propenoicacidButanoic acid, 2-[(3-nitrophenyl)methylene]-
Database identifiers
- CAS
5253-02-1- PubChem CID
- 99010
- DTXSID
DTXSID101230013
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Melting point
- 140 · 140-142 °C
- Boiling point
- 381.3 · 381.3±25.0 °C(Predicted)
- Density
- 1.303 · 1.303±0.06 g/cm3(Predicted)
- pka
- 4.51 · 4.51±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
5 records
Compound notes
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