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2534-77-2 molecular structure
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(1S,2S,4R)-2-bromobicyclo[2.2.1]heptane

ChemBase ID: 150490
Molecular Formular: C7H11Br
Molecular Mass: 175.06624
Monoisotopic Mass: 174.00441235
SMILES and InChIs

SMILES:
C1C[C@H]2C[C@@H]1C[C@@H]2Br
Canonical SMILES:
Br[C@H]1C[C@H]2C[C@@H]1CC2
InChI:
InChI=1S/C7H11Br/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2/t5-,6+,7+/m1/s1
InChIKey:
QXYOAWHKJRWNID-VQVTYTSYSA-N

Cite this record

CBID:150490 http://www.chembase.cn/molecule-150490.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,4R)-2-bromobicyclo[2.2.1]heptane
IUPAC Traditional name
(1S,2S,4R)-2-bromobicyclo[2.2.1]heptane
Synonyms
exo-2-Bromobicyclo[2.2.1]heptane
exo-2-Bromonorbornane
外-2-溴二环[2.2.1]庚烷
外-2-溴代降莰烷
CAS Number
2534-77-2
EC Number
219-798-9
MDL Number
MFCD00167578
PubChem SID
162244651
24891995
PubChem CID
6560260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B74666 external link Add to cart Please log in.
Data Source Data ID
PubChem 6560260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.564478  LogD (pH = 7.4) 2.564478 
Log P 2.564478  Molar Refractivity 37.927 cm3
Polarizability 14.876824 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
82 °C/29 mmHg(lit.) expand Show data source
Flash Point
140 °F expand Show data source
60 °C expand Show data source
Density
1.363 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5148(lit.) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C7H11Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B74666 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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