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862136-61-3 molecular structure
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5-bromo-2,3-dihydro-1H-inden-2-ol

ChemBase ID: 68972
Molecular Formular: C9H9BrO
Molecular Mass: 213.07116
Monoisotopic Mass: 211.98367691
SMILES and InChIs

SMILES:
C1C(Cc2cc(ccc12)Br)O
Canonical SMILES:
OC1Cc2c(C1)cc(cc2)Br
InChI:
InChI=1S/C9H9BrO/c10-8-2-1-6-4-9(11)5-7(6)3-8/h1-3,9,11H,4-5H2
InChIKey:
QYVONEHTDRTAHN-UHFFFAOYSA-N

Cite this record

CBID:68972 http://www.chembase.cn/molecule-68972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2,3-dihydro-1H-inden-2-ol
IUPAC Traditional name
5-bromo-2,3-dihydro-1H-inden-2-ol
Synonyms
5-Bromoindan-2-ol
5-bromo-2,3-dihydro-1H-inden-2-ol
CAS Number
862136-61-3
862135-61-3
MDL Number
MFCD12755975
PubChem SID
162034702
PubChem CID
12192055

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.02374  H Acceptors
H Donor LogD (pH = 5.5) 2.3629653 
LogD (pH = 7.4) 2.3629653  Log P 2.3629653 
Molar Refractivity 48.2315 cm3 Polarizability 18.381727 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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