Basic information
- CAS
66227-19-8- Standard SMILES
CCC(Oc1cc(C)cc(C)c1)C(=O)Cl- InChIKey
YQCBRBMIKOTNPC-UHFFFAOYSA-N- Molecular formula
- C12H15ClO2
- Average molar mass
- 226.7 g/mol
- Monoisotopic mass
- 226.0760574
Names & identifiers
- Preferred name
- 2-(3,5-Dimethylphenoxy)butanoyl chloride
- IUPAC
- 2-(3,5-dimethylphenoxy)butanoyl chloride
- English name
- 2-(3,5-dimethylphenoxy)butanoyl chloride
- Molecular formula
- C12H15ClO2
- Molecular weight
- 226.7
Names & synonyms
2-(3,5-dimethylphenoxy)butanoyl chloride66227-19-8MFCD12197831Butanoyl chloride, 2-(3,5-dimethylphenoxy)-2-(3,5-Dimethyl-phenoxy)-butyryl chlorideSCHEMBL10638079DTXSID10530565YQCBRBMIKOTNPC-UHFFFAOYSA-NALBB-011258BBL013963STL195573AKOS002392411
Show more names
AKOS0163456832-(3,5-dimethylphenoxy)butyryl chlorideVS-040712-(3,5-dimethylphenoxy)-butyroyl chlorideH26278
Database identifiers
- CAS
66227-19-8- PubChem CID
- 13232126
- DTXSID
DTXSID10530565
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 208
Physicochemical properties
- Boiling point
- 105 · 105-108 °C(Press: 8 Torr)
- Density
- 1.109 · 1.109±0.06 g/cm3(Predicted)
- HazardClass
- IRRITANT
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
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
5 records
Compound notes
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