2,4-Pentanediol, 2-(p-bromophenyl)-4-methyl-
Basic information
- CAS
21133-81-3- Standard SMILES
CC(C)(O)CC(C)(O)c1ccc(Br)cc1- InChIKey
VVNFRLVEGCQIMB-UHFFFAOYSA-N- Molecular formula
- C12H17BrO2
- Average molar mass
- 273.17 g/mol
- Monoisotopic mass
- 272.04119
Names & identifiers
- Preferred name
- 2,4-Pentanediol, 2-(p-bromophenyl)-4-methyl-
- IUPAC
- 2-(4-bromophenyl)-4-methylpentane-2,4-diol
- English name
- 2-(p-Bromophenyl)-4-methyl-2,4-pentanediol
- Molecular formula
- C12H17BrO2
- Molecular weight
- 273.17
Names & synonyms
21133-81-32,4-Pentanediol, 2-(p-bromophenyl)-4-methyl-RefChem:10599432-(4-bromophenyl)-4-methylpentane-2,4-diolRD 6003BRN 21087702-(p-Bromophenyl)-4-methyl-2,4-pentanediolp-Bromophenyl-1-methyl-1-dimethyl-3,3 propanediol-1,3DTXSID30943456RD-60032,4-Pentanediol, 2-(4-bromophenyl)-4-methyl-
Database identifiers
- CAS
21133-81-3- PubChem CID
- 210211
- DTXSID
DTXSID30943456- Nikkaji
- J49.932C
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 210
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Compound notes
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