Basic information
- CAS
1000682-39-2- Standard SMILES
COC(=O)c1ccc(-c2ccc(Br)cc2)[nH]1- InChIKey
YMYLHOZCYILOEJ-UHFFFAOYSA-N- Molecular formula
- C12H10BrNO2
- Average molar mass
- 280.12 g/mol
- Monoisotopic mass
- 278.98949
Names & identifiers
- Preferred name
- 5-(4-Bromophenyl)-1H-pyrrole-2-carboxylic acid methyl ester
- IUPAC
- methyl 5-(4-bromophenyl)-1H-pyrrole-2-carboxylate
- English name
- Methyl 5-(4-broMophenyl)-1H-pyrrole-2-carboxylate
- Molecular formula
- C12H10BrNO2
- Molecular weight
- 280.12
Names & synonyms
methyl 5-(4-bromophenyl)-1H-pyrrole-2-carboxylate1000682-39-25-(4-Bromophenyl)-1H-pyrrole-2-carboxylic acid methyl estermethyl5-(4-bromophenyl)-1H-pyrrole-2-carboxylate5-(4-Bromo-phenyl)-1H-pyrrole-2-carboxylic acid methyl ester1H-Pyrrole-2-carboxylic acid, 5-(4-bromophenyl)-, methyl ester
Database identifiers
- CAS
1000682-39-2- PubChem CID
- 23730997
- Nikkaji
- J2.540.238C
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 251
Physicochemical properties
- Melting point
- 182 · 182-183℃
- Boiling point
- 434.7 · 434.7±35.0 °C(Predicted)
- Density
- 1.497 · 1.497
- pka
- 14.65 · 14.65±0.50(Predicted)
Chemistry & industry
Suppliers2 total
上海拓朴医药科技有限公司+86 (21) 5196-9732
重庆卡兰医药有限公司[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…