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918-00-3 molecular structure
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1,1,1-trichloropropan-2-one

ChemBase ID: 77830
Molecular Formular: C3H3Cl3O
Molecular Mass: 161.41432
Monoisotopic Mass: 159.92494776
SMILES and InChIs

SMILES:
O=C(C(Cl)(Cl)Cl)C
Canonical SMILES:
CC(=O)C(Cl)(Cl)Cl
InChI:
InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3
InChIKey:
SMZHKGXSEAGRTI-UHFFFAOYSA-N

Cite this record

CBID:77830 http://www.chembase.cn/molecule-77830.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1-trichloropropan-2-one
IUPAC Traditional name
1,1,1-trichloroacetone
Synonyms
1,1,1-Trichloropropan-2-one
1,1,1-Trichloroacetone
CAS Number
918-00-3
PubChem SID
162042683
PubChem CID
13514

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR16079 external link Add to cart Please log in.
Data Source Data ID
PubChem 13514 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.219805  H Acceptors
H Donor LogD (pH = 5.5) 1.8586682 
LogD (pH = 7.4) 1.8586682  Log P 1.8586682 
Molar Refractivity 31.7094 cm3 Polarizability 12.152161 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic/Flammable expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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