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66041-26-7 molecular structure
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5-chloro-2,3-dihydro-1H-indene-1-carboxylic acid

ChemBase ID: 802380
Molecular Formular: C10H9ClO2
Molecular Mass: 196.63026
Monoisotopic Mass: 196.02910721
SMILES and InChIs

SMILES:
C1C(c2ccc(cc2C1)Cl)C(=O)O
Canonical SMILES:
OC(=O)C1CCc2c1ccc(c2)Cl
InChI:
InChI=1S/C10H9ClO2/c11-7-2-4-8-6(5-7)1-3-9(8)10(12)13/h2,4-5,9H,1,3H2,(H,12,13)
InChIKey:
GIXZPVPZNKQOQV-UHFFFAOYSA-N

Cite this record

CBID:802380 http://www.chembase.cn/molecule-802380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2,3-dihydro-1H-indene-1-carboxylic acid
IUPAC Traditional name
5-chloro-2,3-dihydro-1H-indene-1-carboxylic acid
Synonyms
5-CHLORO-2,3-DIHYDRO-1H-INDENE-1-CARBOXYLIC ACID
CAS Number
66041-26-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18857 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18857 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8207502  H Acceptors
H Donor LogD (pH = 5.5) 1.1255639 
LogD (pH = 7.4) -0.44500962  Log P 2.8077207 
Molar Refractivity 49.9839 cm3 Polarizability 19.364933 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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