Methyl 3-chloro-4-fluorobutanoate
Basic information
- CAS
541-86-6- Standard SMILES
COC(=O)CC(Cl)CF- InChIKey
XVXXASQNBGWQHF-UHFFFAOYSA-N- Molecular formula
- C5H8ClFO2
- Average molar mass
- 154.57 g/mol
- Monoisotopic mass
- 154.0196853
Names & identifiers
- Preferred name
- Methyl 3-chloro-4-fluorobutanoate
- IUPAC
- methyl 3-chloro-4-fluorobutanoate
- English name
- 3-Chloro-4-fluorobutanoic acid methyl ester
- Molecular formula
- C5H8ClFO2
- Molecular weight
- 154.57
Names & synonyms
541-86-6methyl 3-chloro-4-fluorobutanoateDTXSID00968974RefChem:1089404DTXCID6013965353-Chloro-4-fluorobutanoic acid methyl ester3-CHLORO-4-FLUORO-BUTYRIC ACID METHYL ESTERMethyl beta-chloro-gamma-fluorobutyrateBRN 1753583BUTYRIC ACID, 3-CHLORO-4-FLUORO-, METHYL ESTER3-02-00-00627 (Beilstein Handbook Reference)Butanoic acid, 3-chloro-4-fluoro-, methyl ester
Database identifiers
- CAS
541-86-6- PubChem CID
- 10945
- DTXSID
DTXSID00968974- Nikkaji
- J42.777B
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 97
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 159 · 159.0±20.0 °C(Predicted)
- Density
- 1.173 · 1.173±0.06 g/cm3(Predicted)
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Compound notes
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