Benzoic acid, 3-chloro, propyl ester
Basic information
- CAS
25800-29-7- Standard SMILES
CCCOC(=O)c1cccc(Cl)c1- InChIKey
HVJGKIOKRWTZLP-UHFFFAOYSA-N- Molecular formula
- C10H11ClO2
- Average molar mass
- 198.64 g/mol
- Monoisotopic mass
- 198.0447573
Names & identifiers
- Preferred name
- Benzoic acid, 3-chloro, propyl ester
- IUPAC
- propyl 3-chlorobenzoate
- English name
- propyl 3-chlorobenzoate
- Molecular formula
- C10H11ClO2
- Molecular weight
- 198.65
Names & synonyms
Benzoic acid, 3-chloro, propyl ester25800-29-7DTXSID40290302RefChem:327206DTXCID70241448HVJGKIOKRWTZLP-UHFFFAOYSA-Npropyl 3-chlorobenzoatepropyl3-chlorobenzoateNSC67895SCHEMBL6057368MFCD00457373NSC-67895
Show more names
Benzoic acid, 3-chloro-, propyl ester
AKOS008948310
Database identifiers
- CAS
25800-29-7- PubChem CID
- 249498
- DTXSID
DTXSID40290302- Nikkaji
- J479.490G
Properties
Computed structural properties
- XLogP
- 3.6
- 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
- 170
Physicochemical properties
- HS Code
- 2916399090 · 2916399090
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
- hs_code
- 2916399090
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Related reactions
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Compound notes
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