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54512-75-3 molecular structure
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1-bromo-5-chloropentane

ChemBase ID: 82212
Molecular Formular: C5H10BrCl
Molecular Mass: 185.4899
Monoisotopic Mass: 183.96544
SMILES and InChIs

SMILES:
ClCCCCCBr
Canonical SMILES:
ClCCCCCBr
InChI:
InChI=1S/C5H10BrCl/c6-4-2-1-3-5-7/h1-5H2
InChIKey:
PHHNNDKXQVKJEP-UHFFFAOYSA-N

Cite this record

CBID:82212 http://www.chembase.cn/molecule-82212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-5-chloropentane
IUPAC Traditional name
1-bromo-5-chloropentane
Synonyms
1-Bromo-5-chloropentane
1-Bromo-5-chloropentane
2,4-Dihydro-2-phenyl-5-trifluoromethyl-3H-pyrazol-3-one
1-溴-5-氯戊烷
CAS Number
54512-75-3
EC Number
259-193-7
MDL Number
MFCD00001016
Beilstein Number
1732341
PubChem SID
24854319
162069331
24850188
PubChem CID
96070

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.707891  LogD (pH = 7.4) 2.707891 
Log P 2.707891  Molar Refractivity 37.7501 cm3
Polarizability 14.5900755 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
210-212 °C(lit.) expand Show data source
210-212°C expand Show data source
210-212°C expand Show data source
Flash Point
203 °F expand Show data source
95 °C expand Show data source
95°C(203°F) expand Show data source
Density
1.408 expand Show data source
1.408 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4836 expand Show data source
n20/D 1.484 expand Show data source
n20/D 1.484(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
Cl(CH2)5Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 241660 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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