Basic information
- CAS
145556-04-3- Standard SMILES
CC(Cl)C(=O)C(C)(Cl)CCl- InChIKey
KAUWEMQJFDRELR-UHFFFAOYSA-N- Molecular formula
- C6H9Cl3O
- Average molar mass
- 203.5 g/mol
- Monoisotopic mass
- 201.971898
Names & identifiers
- Preferred name
- 1,2,4-Trichloro-2-methyl-3-pentanone
- IUPAC
- 1,2,4-trichloro-2-methylpentan-3-one
- English name
- 3-Pentanone,1,2,4-trichloro-2-methyl-
- Molecular formula
- C6H9Cl3O
- Molecular weight
- 203.49
Names & synonyms
3-Pentanone, 1,2,4-trichloro-2-methyl-1,2,4-Trichloro-2-methyl-3-pentanone780WTB733SUNII-780WTB733SDTXSID2029587RefChem:71544DTXCID109587145556-04-31,2,4-trichloro-2-methylpentan-3-oneSCHEMBL8853114KAUWEMQJFDRELR-UHFFFAOYSA-NNS00002374
Show more names
3-Pentanone,1,2,4-trichloro-2-methyl-
G57560EN300-7434630Q27893224
Database identifiers
- CAS
145556-04-3- PubChem CID
- 86254
- DTXSID
DTXSID2029587- UNII
- 780WTB733S
- Nikkaji
- J1.598.759F
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 137
Physicochemical properties
- Boiling point
- 235.5 · 235.5±30.0 °C(Predicted)
- Density
- 1.277 · 1.277±0.06 g/cm3(Predicted)
- Henry's Law Constant
- 1.9 · 1.9×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- FDA UNII
- 780 WTB733S · 780WTB733S
- EPA Substance Registry System
- 3 · 3-Pentanone, 1,2,4-trichloro-2-methyl- (145556-04-3)
- 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.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Pentanone, 1,2,4-trichloro-2-methyl-: ACTIVE
Suppliers2 total
深圳利斯康医药科技有限公司+86-755-89396905 +86-15013857715 · [email protected]
上海杰股生物科技有限公司021-51698675 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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