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4151-97-7 molecular structure
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1-chloro-3-methoxypropan-2-ol

ChemBase ID: 156638
Molecular Formular: C4H9ClO2
Molecular Mass: 124.56606
Monoisotopic Mass: 124.02910721
SMILES and InChIs

SMILES:
COCC(CCl)O
Canonical SMILES:
COCC(CCl)O
InChI:
InChI=1S/C4H9ClO2/c1-7-3-4(6)2-5/h4,6H,2-3H2,1H3
InChIKey:
FOLYKNXDLNPWGC-UHFFFAOYSA-N

Cite this record

CBID:156638 http://www.chembase.cn/molecule-156638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-methoxypropan-2-ol
IUPAC Traditional name
1-chloro-3-methoxypropan-2-ol
Synonyms
1-Chloro-3-methoxy-2-propanol
3-Chloro-1-methoxy-2-propanol
1-氯-3-甲氧基-2-丙醇
3-氯-1-甲氧基-2-丙醇
CAS Number
4151-97-7
EC Number
223-982-4
MDL Number
MFCD00018935
Beilstein Number
1697491
PubChem SID
162250775
PubChem CID
97988

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97988 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.600209  H Acceptors
H Donor LogD (pH = 5.5) 0.15870434 
LogD (pH = 7.4) 0.15870406  Log P 0.15870434 
Molar Refractivity 28.3183 cm3 Polarizability 11.330419 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
170-172 °C expand Show data source
171°C expand Show data source
Flash Point
162 °F expand Show data source
72 °C expand Show data source
72°C(161°F) expand Show data source
Density
1.161 expand Show data source
Refractive Index
1.4463 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
36/37/38 expand Show data source
Safety Statements
23-26-36 expand Show data source
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H319-H227 expand Show data source
GHS Precautionary statements
P210-P280-P305+P351+P338-P301+P312-P403+P235-P501A expand Show data source
Purity
≥98.0% (GC) expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClCH2CH(OH)CH2OCH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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