Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-
Basic information
- CAS
32808-58-5- Standard SMILES
CC(C)c1ccc(CCCC(=O)O)cc1Cl- InChIKey
KXUCCGSLDRENQN-UHFFFAOYSA-N- Molecular formula
- C13H17ClO2
- Average molar mass
- 240.72 g/mol
- Monoisotopic mass
- 240.0917075
Names & identifiers
- Preferred name
- Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-
- IUPAC
- 4-(3-chloro-4-propan-2-ylphenyl)butanoic acid
- English name
- CB 848
- Molecular formula
- C13H17ClO2
- Molecular weight
- 240.73
Names & synonyms
CB 84832808-58-53-Chloro-4-isopropylbenzenebutanoic acidBenzenebutanoic acid, 3-chloro-4-(1-methylethyl)-BRN 21078333-Chloro-4-(1-methylethyl)benzenebutanoic acidAcide (isopropyl-4 chloro-3 phenyl)-4 butyrique [French]DTXSID00186479Acide (isopropyl-4 chloro-3 phenyl)-4 butyriqueRefChem:324398DTXCID601089704-[3-chloro-4-(propan-2-yl)phenyl]butanoic acid
Database identifiers
- CAS
32808-58-5- PubChem CID
- 208672
- DTXSID
DTXSID00186479
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Boiling point
- 352.2 · 352.2±27.0 °C(Predicted)
- Density
- 1.135 · 1.135±0.06 g/cm3(Predicted)
- pka
- 4.73 · 4.73±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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