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261762-44-1 molecular structure
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(2-chloro-3,6-difluorophenyl)methanol

ChemBase ID: 7285
Molecular Formular: C7H5ClF2O
Molecular Mass: 178.5638064
Monoisotopic Mass: 177.9996989
SMILES and InChIs

SMILES:
c1cc(c(c(c1F)CO)Cl)F
Canonical SMILES:
OCc1c(F)ccc(c1Cl)F
InChI:
InChI=1S/C7H5ClF2O/c8-7-4(3-11)5(9)1-2-6(7)10/h1-2,11H,3H2
InChIKey:
SWOINHLBPZMVBC-UHFFFAOYSA-N

Cite this record

CBID:7285 http://www.chembase.cn/molecule-7285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-3,6-difluorophenyl)methanol
IUPAC Traditional name
(2-chloro-3,6-difluorophenyl)methanol
Synonyms
2-Chloro-3,6-difluorobenzyl alcohol
2-Chloro-3,6-difluorobenzyl alcohol
2-氯-3,6-二氟苯甲醇
CAS Number
261762-44-1
MDL Number
MFCD01631445
PubChem SID
160970592
PubChem CID
2773541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.091453  H Acceptors
H Donor LogD (pH = 5.5) 2.0953445 
LogD (pH = 7.4) 2.0953445  Log P 2.0953445 
Molar Refractivity 38.1115 cm3 Polarizability 14.265929 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
44-49°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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