3-Chloro-2-[(2-methylpentyl)oxy]aniline
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Basic information
- CAS
946682-27-5- Standard SMILES
CCCC(C)COc1c(N)cccc1Cl- InChIKey
OZBXXLFYJUKYFH-UHFFFAOYSA-N- Molecular formula
- C12H18ClNO
- Average molar mass
- 227.73 g/mol
- Monoisotopic mass
- 227.1076919
Names & identifiers
- Preferred name
- 3-Chloro-2-[(2-methylpentyl)oxy]aniline
- IUPAC
- 3-chloro-2-(2-methylpentoxy)aniline
- English name
- 3-CHLORO-2-[(2-METHYLPENTYL)OXY]ANILINE
- Molecular formula
- C12H18ClNO
- Molecular weight
- 227.73
Names & synonyms
3-CHLORO-2-[(2-METHYLPENTYL)OXY]ANILINE946682-27-53-chloro-2-(2-methylpentoxy)aniline3-Chloro-2-((2-methylpentyl)oxy)anilineAKOS015848567Benzenamine, 3-chloro-2-[(2-methylpentyl)oxy]-
Database identifiers
- CAS
946682-27-5- PubChem CID
- 45075236
Properties
Computed structural propertiesFilling in
- XLogP
- 4.1
- Topological polar surface area
- 35.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 177
Physicochemical properties
- Boiling point
- 327 · 327.0±22.0 °C(Predicted)
- Density
- 1.081 · 1.081±0.06 g/cm3(Predicted)
- pka
- 3.76 · 3.76±0.10(Predicted)
- Hazard Codes
- Xi
- 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_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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