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1189730-34-4 molecular structure
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dichloro(2H5)propan-1-ol

ChemBase ID: 167141
Molecular Formular: C3H6Cl2O
Molecular Mass: 128.98514
Monoisotopic Mass: 127.97957017
SMILES and InChIs

SMILES:
ClCC(CO)Cl
Canonical SMILES:
OCC(CCl)Cl
InChI:
InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,1-2H2
InChIKey:
ZXCYIJGIGSDJQQ-UHFFFAOYSA-N

Cite this record

CBID:167141 http://www.chembase.cn/molecule-167141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dichloro(2H5)propan-1-ol
IUPAC Traditional name
dichloro(2H5)propan-1-ol
Synonyms
(RS)-2,3-Dichloro-1-propanol-d5
α,β-Dichlorohydrin-d5
β,γ-Dichlorohydrin-d5
β-Dichlorohydrin-d5
2,3-Dichloro-1-propanol-d5
2,3-Dichloropropyl-d5 Alcohol
Glycerol α,β-Dichlorohydrin-d5
Glycerol 1,2-Dichlorohydrin-d5
2,3-Dichloro-1-propanol-d5
CAS Number
1189730-34-4
PubChem SID
162261274
PubChem CID
46781254

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D435777 external link Add to cart
PubChem 46781254 external link
Data Source Data ID Price
TRC
D435777 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781254 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.43011  H Acceptors
H Donor LogD (pH = 5.5) 0.8701697 
LogD (pH = 7.4) 0.87016964  Log P 0.8701697 
Molar Refractivity 26.6181 cm3 Polarizability 10.679586 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D435777 external link
A labelled isomer of dichloropropanol; shows metabolite toxicity.

REFERENCES

REFERENCES

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  • • Omura, M., et al.: Bull. Environ. Contam. Toxicol., 55, 1 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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