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10368-44-2 molecular structure
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(1S,2S)-2-bromo-2,3-dihydro-1H-inden-1-ol

ChemBase ID: 145769
Molecular Formular: C9H9BrO
Molecular Mass: 213.07116
Monoisotopic Mass: 211.98367691
SMILES and InChIs

SMILES:
c1ccc2c(c1)C[C@@H]([C@H]2O)Br
Canonical SMILES:
O[C@@H]1[C@@H](Br)Cc2c1cccc2
InChI:
InChI=1S/C9H9BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5H2/t8-,9-/m0/s1
InChIKey:
RTESDSDXFLYAKZ-IUCAKERBSA-N

Cite this record

CBID:145769 http://www.chembase.cn/molecule-145769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-2-bromo-2,3-dihydro-1H-inden-1-ol
IUPAC Traditional name
(1S,2S)-2-bromo-2,3-dihydro-1H-inden-1-ol
Synonyms
Indene bromohydrin
trans-2-Bromo-1-indanol
2-溴-1 -茚满醇
反式-2-溴-1-茚醇
CAS Number
10368-44-2
EC Number
226-442-6
MDL Number
MFCD00151318
PubChem SID
162239971
24891826
PubChem CID
820608

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B68402 external link Add to cart Please log in.
Data Source Data ID
PubChem 820608 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.4537945  H Acceptors
H Donor LogD (pH = 5.5) 2.215304 
LogD (pH = 7.4) 2.2153034  Log P 2.215304 
Molar Refractivity 47.8507 cm3 Polarizability 18.361551 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130-131 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C9H9BrO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B68402 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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