Hexadecyl bromoacetate
Basic information
- CAS
5454-48-8- Standard SMILES
CCCCCCCCCCCCCCCCOC(=O)CBr- InChIKey
BTHNTCJTOYZMCB-UHFFFAOYSA-N- Molecular formula
- C18H35BrO2
- Average molar mass
- 363.4 g/mol
- Monoisotopic mass
- 362.18204
Names & identifiers
- Preferred name
- Hexadecyl bromoacetate
- IUPAC
- hexadecyl 2-bromoacetate
- English name
- Acetic acid, 2-bromo-, hexadecyl ester
- Molecular formula
- C18H35BrO2
- Molecular weight
- 363.37
Names & synonyms
Hexadecyl bromoacetate5454-48-8Bromoacetic acid, hexadecyl esterDTXSID60281797RefChem:347482DTXCID10232951BTHNTCJTOYZMCB-UHFFFAOYSA-NHexadecyl bromoacetate #SCHEMBL6783832NSC23074NSC-23074Acetic acid, 2-bromo-, hexadecyl ester
Database identifiers
- CAS
5454-48-8- PubChem CID
- 229398
- DTXSID
DTXSID60281797- Nikkaji
- J3.253.959I
Properties
Computed structural properties
- XLogP
- 8.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 17
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 219
Physicochemical properties
- Melting point
- 87 °C · 87 °C
- Boiling point
- 184 · 184-186 °C(Press: 0.4 Torr)
- Density
- 1.061 · 1.061±0.06 g/cm3(Predicted)
- solubility
- soluble in Chloroform, Dichloromethane
- form
- Solid
- color
- White
Chemistry & industry
Applications
UsesHexadecyl Bromoacetate-13C2 is an intermediate in synthesizing Sodium Trifluoroacetate-13C2 (S673752), a compound used as an intermediate for various pharmaceutical, agricultural and chemical applications.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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