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3199-71-1 molecular structure
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4-chloro-2,3-dihydro-1H-inden-1-ol

ChemBase ID: 272928
Molecular Formular: C9H9ClO
Molecular Mass: 168.62016
Monoisotopic Mass: 168.03419259
SMILES and InChIs

SMILES:
c12c(C(CC1)O)cccc2Cl
Canonical SMILES:
OC1CCc2c1cccc2Cl
InChI:
InChI=1S/C9H9ClO/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3,9,11H,4-5H2
InChIKey:
IDHGYOQGMVANDO-UHFFFAOYSA-N

Cite this record

CBID:272928 http://www.chembase.cn/molecule-272928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2,3-dihydro-1H-inden-1-ol
IUPAC Traditional name
4-chloro-2,3-dihydro-1H-inden-1-ol
Synonyms
4-chloro-2,3-dihydro-1H-inden-1-ol
CAS Number
3199-71-1
MDL Number
MFCD11219495
PubChem SID
164328838
PubChem CID
20454047

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20454047 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.392743  H Acceptors
H Donor LogD (pH = 5.5) 2.354165 
LogD (pH = 7.4) 2.3541648  Log P 2.354165 
Molar Refractivity 45.2595 cm3 Polarizability 17.524792 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
69 - 71°C expand Show data source
Hydrophobicity(logP)
2.231 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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