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26673-32-5 molecular structure
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7-chloro-1,2,3,4-tetrahydronaphthalen-1-one

ChemBase ID: 241540
Molecular Formular: C10H9ClO
Molecular Mass: 180.63086
Monoisotopic Mass: 180.03419259
SMILES and InChIs

SMILES:
c12C(=O)CCCc1ccc(c2)Cl
Canonical SMILES:
Clc1ccc2c(c1)C(=O)CCC2
InChI:
InChI=1S/C10H9ClO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2
InChIKey:
IIMAYXKDBHTQHC-UHFFFAOYSA-N

Cite this record

CBID:241540 http://www.chembase.cn/molecule-241540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC Traditional name
7-chloro-3,4-dihydro-2H-naphthalen-1-one
Synonyms
7-chloro-1,2,3,4-tetrahydronaphthalen-1-one
7-CHLORO-1-TETRALONE
CAS Number
26673-32-5
MDL Number
MFCD01928386
PubChem SID
164297450
PubChem CID
256677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 256677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.54724  H Acceptors
H Donor LogD (pH = 5.5) 2.8851693 
LogD (pH = 7.4) 2.8851693  Log P 2.8851693 
Molar Refractivity 49.1315 cm3 Polarizability 18.879122 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
74 - 76°C expand Show data source
Hydrophobicity(logP)
2.914 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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