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5398-25-4 molecular structure
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2,3-dibromopentane

ChemBase ID: 138933
Molecular Formular: C5H10Br2
Molecular Mass: 229.9409
Monoisotopic Mass: 227.91492432
SMILES and InChIs

SMILES:
CCC(C(C)Br)Br
Canonical SMILES:
CCC(C(Br)C)Br
InChI:
InChI=1S/C5H10Br2/c1-3-5(7)4(2)6/h4-5H,3H2,1-2H3
InChIKey:
LWBRXRHBXMVUEX-UHFFFAOYSA-N

Cite this record

CBID:138933 http://www.chembase.cn/molecule-138933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dibromopentane
IUPAC Traditional name
2,3-dibromo-pentane
Synonyms
2,3-Dibromopentane, mixture of diastereomers
2,3-二溴戊烷(非对映异构体混合物)
CAS Number
5398-25-4
EC Number
226-427-4
MDL Number
MFCD00191990
PubChem SID
162233184
PubChem CID
95366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
436194 external link Add to cart Please log in.
Data Source Data ID
PubChem 95366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2271676  LogD (pH = 7.4) 3.2271676 
Log P 3.2271676  Molar Refractivity 39.9842 cm3
Polarizability 15.685099 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
91 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.671 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.508(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
C2H5CH(Br)CH(Br)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 436194 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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