Basic information
- CAS
589-33-3- Standard SMILES
CCCCn1cccc1- InChIKey
IIYSNNBEZBAQCQ-UHFFFAOYSA-N- Molecular formula
- C8H13N
- Average molar mass
- 123.2 g/mol
- Monoisotopic mass
- 123.10479942
Names & identifiers
- Preferred name
- 1-Butylpyrrole
- IUPAC
- 1-butylpyrrole
- English name
- 1-butylpyrrole
- Molecular formula
- C8H13N
- Molecular weight
- 123.2
Names & synonyms
1-ButylpyrroleN-Butylpyrrole1H-Pyrrole, 1-butyl-Pyrrole, 1-butyl-1-n-ButylpyrroleUNII-G396OC7TFDG396OC7TFDPyrrole, 1-n-butyl-NSC-8456EINECS 209-642-8DTXSID00207633NSC 8456
Show more names
RefChem:75282DTXCID50130124209-642-8IIYSNNBEZBAQCQ-UHFFFAOYSA-N1-Butyl-1H-pyrrole589-33-3NSC84561-Butyl-1H-pyrrole #
Database identifiers
- CAS
589-33-3- PubChem CID
- 68529
- DTXSID
DTXSID00207633- UNII
- G396OC7TFD
- EC Number
- 209-642-8
- Nikkaji
- J101.108A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 4.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 65
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- -66.1 °C · -66.1°C (estimate)
- Boiling point
- 175.67 °C · 175.67°C (estimate)
- Density
- 0.8747 · 0.8747
- refractive index
- 1.4727 · 1.4727
- pka
- -2.8 · -2.80±0.70(Predicted)
- LogP
- 2.879 · 2.879 (est)
- FDA UNII
- 396 OC7TFD · G396OC7TFD
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers7 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
杭州宇昊化工科技有限公司0571-82693216 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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