4-(3-Chlorophenyl)-1H-pyrrole-3-carbonitrile
Basic information
- CAS
74738-16-2- Standard SMILES
N#Cc1c[nH]cc1-c1cccc(Cl)c1- InChIKey
QWQVNBIBCIHGHX-UHFFFAOYSA-N- Molecular formula
- C11H7ClN2
- Average molar mass
- 202.64 g/mol
- Monoisotopic mass
- 202.0297759
Names & identifiers
- Preferred name
- 4-(3-Chlorophenyl)-1H-pyrrole-3-carbonitrile
- IUPAC
- 4-(3-chlorophenyl)-1H-pyrrole-3-carbonitrile
- English name
- 4-(3-CHLOROPHENYL)-1H-PYRROLE-3-CARBONITRILE
- Molecular formula
- C11H7ClN2
- Molecular weight
- 202.64
Names & synonyms
4-(3-Chlorophenyl)-1H-pyrrole-3-carbonitrile74738-16-2SCHEMBL10504897DTXSID60544834DB-1944481H-Pyrrole-3-carbonitrile, 4-(3-chlorophenyl)-
Database identifiers
- CAS
74738-16-2- PubChem CID
- 13604652
- DTXSID
DTXSID60544834
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 39.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Melting point
- 145 · 145-147 °C
- Boiling point
- 431.4 · 431.4±40.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 13.96 · 13.96±0.50(Predicted)
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Related reactions
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Compound notes
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