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660-27-5 molecular structure
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2,2-dichloroacetic acid; bis(propan-2-yl)amine

ChemBase ID: 76176
Molecular Formular: C8H17Cl2NO2
Molecular Mass: 230.13208
Monoisotopic Mass: 229.06363415
SMILES and InChIs

SMILES:
N(C(C)C)C(C)C.OC(=O)C(Cl)Cl
Canonical SMILES:
ClC(C(=O)O)Cl.CC(NC(C)C)C
InChI:
InChI=1S/C6H15N.C2H2Cl2O2/c1-5(2)7-6(3)4;3-1(4)2(5)6/h5-7H,1-4H3;1H,(H,5,6)
InChIKey:
ILKBHIBYKSHTKQ-UHFFFAOYSA-N

Cite this record

CBID:76176 http://www.chembase.cn/molecule-76176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dichloroacetic acid; bis(propan-2-yl)amine
IUPAC Traditional name
dichloroacetic acid; diisopropylamine
Synonyms
Diisopropylamine dichloroacetate
660-27-5
CAS Number
660-27-5
PubChem SID
162104362
PubChem CID
12617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8835524  LogD (pH = 7.4) -1.6228405 
Log P 1.3538874  Molar Refractivity 33.0282 cm3
Polarizability 13.342089 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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