Benzeneacetic acid, 4-bromo-alpha-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester
Basic information
- CAS
76489-33-3- Standard SMILES
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1- InChIKey
ZFQMDARKBVDVNW-UHFFFAOYSA-N- Molecular formula
- C25H22BrNO3
- Average molar mass
- 464.3 g/mol
- Monoisotopic mass
- 463.07831
Names & identifiers
- Preferred name
- Benzeneacetic acid, 4-bromo-alpha-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester
- IUPAC
- [cyano-(3-phenoxyphenyl)methyl] 2-(4-bromophenyl)-3-methylbutanoate
- English name
- 4-Bromo-α-(1-methylethyl)benzeneacetic acid cyano(3-phenoxyphenyl)methyl ester
- Molecular formula
- C25H22BrNO3
- Molecular weight
- 464.35108
Names & synonyms
76489-33-3Benzeneacetic acid, 4-bromo-alpha-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl esterRefChem:1078293RES 2664SCHEMBL6857045DTXSID80997863cyano(3-phenoxyphenyl)methyl 2-(4-bromophenyl)-3-methylbutanoateRES-26644-Bromo-α-(1-methylethyl)benzeneacetic acid cyano(3-phenoxyphenyl)methyl esterBenzeneacetic acid, 4-bromo-α-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester
Database identifiers
- CAS
76489-33-3- PubChem CID
- 53510
- DTXSID
DTXSID80997863- Nikkaji
- J149.252G
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 59.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 586
Physicochemical properties
- Boiling point
- 559.2 · 559.2±50.0 °C(Predicted)
- Density
- 1.322 · 1.322±0.06 g/cm3(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…