Basic information
- CAS
72939-47-0- Standard SMILES
CC(OC(=O)CCl)c1ccccc1- InChIKey
WLNYYBUZSZGLBC-UHFFFAOYSA-N- Molecular formula
- C10H11ClO2
- Average molar mass
- 198.64 g/mol
- Monoisotopic mass
- 198.0447573
Names & identifiers
- Preferred name
- Acetic acid, 2-chloro-, 1-phenylethyl ester
- IUPAC
- 1-phenylethyl 2-chloroacetate
- English name
- 2-Chloroacetic acid 1-phenylethyl ester
- Molecular formula
- C10H11ClO2
- Molecular weight
- 198.65
Names & synonyms
72939-47-0Acetic acid, chloro-, 1-phenylethyl esterAcetic acid, 2-chloro-, 1-phenylethyl esterDTXSID00888325NSC 46001NSC 404452RefChem:108925DTXCID0010276051-Phenylethyl chloroacetateAcetic acid, 1-phenylethyl esterSCHEMBL1766149WLNYYBUZSZGLBC-UHFFFAOYSA-N
Show more names
2-Chloroacetic acid 1-phenylethyl ester
NSC46001NSC-46001NSC404452NSC-404452
Database identifiers
- CAS
72939-47-0- PubChem CID
- 97840
- DTXSID
DTXSID00888325- Nikkaji
- J447.275F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Boiling point
- 257.5 · 257.5±15.0 °C(Predicted)
- Density
- 1.162 · 1.162±0.06 g/cm3(Predicted)
- EPA Substance Registry System
- 1 · Acetic acid, chloro-, 1-phenylethyl ester (72939-47-0)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-chloro-, 1-phenylethyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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