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145-74-4 molecular structure
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8-chloronaphthalene-1-sulfonic acid

ChemBase ID: 78973
Molecular Formular: C10H7ClO3S
Molecular Mass: 242.67878
Monoisotopic Mass: 241.98044276
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cccc2cccc(c12)Cl)O
Canonical SMILES:
Clc1cccc2c1c(ccc2)S(=O)(=O)O
InChI:
InChI=1S/C10H7ClO3S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6H,(H,12,13,14)
InChIKey:
OPFNCYFEIBUZHU-UHFFFAOYSA-N

Cite this record

CBID:78973 http://www.chembase.cn/molecule-78973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-chloronaphthalene-1-sulfonic acid
IUPAC Traditional name
8-chloronaphthalene-1-sulfonic acid
Synonyms
8-Chloronaphthalene-1-sulphonic acid 97%
8-chloronaphthalene-1-sulfonic acid
CAS Number
145-74-4
MDL Number
MFCD00052379
PubChem SID
162043736
PubChem CID
67353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 67353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.2937648  H Acceptors
H Donor LogD (pH = 5.5) 0.37127683 
LogD (pH = 7.4) 0.3712752  Log P 2.747674 
Molar Refractivity 57.9355 cm3 Polarizability 24.296558 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive 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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