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20098-20-8 molecular structure
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(1R,3S,5s,7s)-5-bromoadamantan-2-one

ChemBase ID: 140322
Molecular Formular: C10H13BrO
Molecular Mass: 229.11362
Monoisotopic Mass: 228.01497704
SMILES and InChIs

SMILES:
C1[C@H]2C[C@H]3C[C@@](C2)(C[C@@H]1C3=O)Br
Canonical SMILES:
O=C1[C@@H]2C[C@H]3C[C@H]1C[C@](C2)(C3)Br
InChI:
InChI=1S/C10H13BrO/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2/t6-,7-,8+,10-
InChIKey:
TXEWIOREYPSNRR-XYYXLIQBSA-N

Cite this record

CBID:140322 http://www.chembase.cn/molecule-140322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3S,5s,7s)-5-bromoadamantan-2-one
IUPAC Traditional name
(1R,3S,5s,7s)-5-bromoadamantan-2-one
Synonyms
1-Bromoadamantan-4-one
5-Bromotricyclo[3.3.1.13,7]decanone
5-Bromo-2-adamantanone
1-溴金刚烷-4-酮
5-溴三环[3.3.1.13,7]癸酮
5-溴-2-金刚烷酮
CAS Number
20098-20-8
MDL Number
MFCD01321097
PubChem SID
162234566
24885445
PubChem CID
11356654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
678686 external link Add to cart Please log in.
Data Source Data ID
PubChem 11356654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.77224  H Acceptors
H Donor LogD (pH = 5.5) 2.4456332 
LogD (pH = 7.4) 2.4456332  Log P 2.4456332 
Molar Refractivity 50.6058 cm3 Polarizability 19.782917 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149-153 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H13BrO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 678686 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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