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MFCD03791152 molecular structure
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2-chloro-5-(2,3-dihydro-1H-isoindol-2-yl)-4-fluorophenol

ChemBase ID: 40117
Molecular Formular: C14H11ClFNO
Molecular Mass: 263.6946432
Monoisotopic Mass: 263.05131988
SMILES and InChIs

SMILES:
N1(c2cc(c(cc2F)Cl)O)Cc2c(C1)cccc2
Canonical SMILES:
Fc1cc(Cl)c(cc1N1Cc2c(C1)cccc2)O
InChI:
InChI=1S/C14H11ClFNO/c15-11-5-12(16)13(6-14(11)18)17-7-9-3-1-2-4-10(9)8-17/h1-6,18H,7-8H2
InChIKey:
FWTNWYRZMTYSHL-UHFFFAOYSA-N

Cite this record

CBID:40117 http://www.chembase.cn/molecule-40117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(2,3-dihydro-1H-isoindol-2-yl)-4-fluorophenol
IUPAC Traditional name
2-chloro-5-(1,3-dihydroisoindol-2-yl)-4-fluorophenol
Synonyms
2-Chloro-5-(1,3-dihydro-2H-isoindol-2-yl)-4-fluorobenzenol
2-Chloro-5-(1,3-dihydro-2H-isoindol-2-yl)-4-fluorophenol
MDL Number
MFCD03791152
PubChem SID
162044880
PubChem CID
2782980

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782980 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8481417  H Acceptors
H Donor LogD (pH = 5.5) 3.9982405 
LogD (pH = 7.4) 3.868833  Log P 4.000171 
Molar Refractivity 70.6559 cm3 Polarizability 26.17198 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137 - 139 °C expand Show data source
137-139°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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