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52651-16-8 molecular structure
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6-bromo-2,3-dihydro-1H-indene-1-carboxylic acid

ChemBase ID: 802379
Molecular Formular: C10H9BrO2
Molecular Mass: 241.08126
Monoisotopic Mass: 239.97859153
SMILES and InChIs

SMILES:
C1C(c2cc(ccc2C1)Br)C(=O)O
Canonical SMILES:
OC(=O)C1CCc2c1cc(Br)cc2
InChI:
InChI=1S/C10H9BrO2/c11-7-3-1-6-2-4-8(10(12)13)9(6)5-7/h1,3,5,8H,2,4H2,(H,12,13)
InChIKey:
RMVRCSOJMLGDAG-UHFFFAOYSA-N

Cite this record

CBID:802379 http://www.chembase.cn/molecule-802379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2,3-dihydro-1H-indene-1-carboxylic acid
IUPAC Traditional name
6-bromo-2,3-dihydro-1H-indene-1-carboxylic acid
Synonyms
6-BROMO-2,3-DIHYDRO-1H-INDENE-1-CARBOXYLIC ACID
CAS Number
52651-16-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18856 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18856 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2170675  H Acceptors
H Donor LogD (pH = 5.5) 0.7111834 
LogD (pH = 7.4) -0.4699633  Log P 2.9724286 
Molar Refractivity 52.8019 cm3 Polarizability 20.334106 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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