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626-87-9 molecular structure
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1,4-dibromopentane

ChemBase ID: 108882
Molecular Formular: C5H10Br2
Molecular Mass: 229.9409
Monoisotopic Mass: 227.91492432
SMILES and InChIs

SMILES:
CC(Br)CCCBr
Canonical SMILES:
BrCCCC(Br)C
InChI:
InChI=1S/C5H10Br2/c1-5(7)3-2-4-6/h5H,2-4H2,1H3
InChIKey:
CNBFRBXEGGRSPL-UHFFFAOYSA-N

Cite this record

CBID:108882 http://www.chembase.cn/molecule-108882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dibromopentane
IUPAC Traditional name
pentane, 1,4-dibromo-
Synonyms
1,4-DIBROMOPENTANE
1,4-Dibromopentane
1,4-二溴戊烷
CAS Number
626-87-9
EC Number
210-967-2
MDL Number
MFCD00000153
Beilstein Number
605295
PubChem SID
24860712
24855180
162090468
PubChem CID
79082

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8653927  LogD (pH = 7.4) 2.8653927 
Log P 2.8653927  Molar Refractivity 40.5514 cm3
Polarizability 15.682523 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)
Melting Point
-34.4 °C(lit.) expand Show data source
-34°C expand Show data source
Boiling Point
102-103°C/15mm expand Show data source
98-99 °C/25 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.687 expand Show data source
1.687 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5085 expand Show data source
n20/D 1.508 expand Show data source
n20/D 1.5085(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥95% (GC) expand Show data source
97% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Br(CH2)3CHBrCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209090 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 252077 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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