Propyl benzenesulfonate
Basic information
- CAS
80-42-2- Standard SMILES
CCCOS(=O)(=O)c1ccccc1- InChIKey
OCNPXKLQSGAGKT-UHFFFAOYSA-N- Molecular formula
- C9H12O3S
- Average molar mass
- 200.26 g/mol
- Monoisotopic mass
- 200.05071541
Names & identifiers
- Preferred name
- Propyl benzenesulfonate
- IUPAC
- propyl benzenesulfonate
- English name
- propyl benzenesulphonate
- Molecular formula
- C9H12O3S
- Molecular weight
- 200.25
Names & synonyms
PROPYL BENZENESULFONATE80-42-2Benzenesulfonic acid, propyl esterNSC 3216CCRIS 9162EINECS 201-278-8DTXSID7058834RefChem:176478DTXCID7048164Propyl benzenesulphonateBenzenesulfonic acid,propyl esterMFCD00996025
Show more names
n-Propyl Benzenesulfonate
Benzenesulfonic Acid Propyl EsterNSC-3216n-propylbenzene-sulfonateU9DCN8VQ7FPROPYLBENZENESULFONATESCHEMBL778545SCHEMBL4681358SCHEMBL11199887
Database identifiers
- CAS
80-42-2- PubChem CID
- 220447
- DTXSID
DTXSID7058834- UNII
- U9DCN8VQ7F
- EC Number
- 201-278-8
- Nikkaji
- J192.579B
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 222
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 307.98 °C · 307.98°C (rough estimate)
- Density
- 1.1804 · 1.1804
- refractive index
- 1.5035 · 1.5035 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
- color
- Colourless
- Stability
- Moisture Sensitive
- InChI
- InChI=1S/C9H12O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
- InChIKey
- OCNPXKLQSGAGKT-UHFFFAOYSA-N
- SMILES
- C1(S(OCCC)(=O)=O)=CC=CC=C1
- FDA UNII
- 9 DCN8VQ7F · U9DCN8VQ7F
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 InformationBenzenesulfonic acid, propyl ester: INACTIVE
Applications
UsesButyl Benzenesulfonate is an aryl-sulfonate genotoxic impurity found in trace levels in drug substances.
Related reactions
1 records
Compound notes
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