24771
1-Chlorohexane
analytical standard
Synonym(s):
Hexyl chloride
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About This Item
Linear Formula:
CH3(CH2)5Cl
CAS Number:
Molecular Weight:
120.62
EC Number:
208-859-5
UNSPSC Code:
41116107
PubChem Substance ID:
Beilstein/REAXYS Number:
1731289
MDL number:
grade
analytical standard
assay
≥99.5% (GC)
shelf life
limited shelf life, expiry date on the label
technique(s)
HPLC: suitable, gas chromatography (GC): suitable
refractive index
n20/D 1.419
bp
133-134 °C (lit.)
mp
−94 °C (lit.)
density
0.879 g/mL at 25 °C (lit.)
application(s)
environmental
SMILES string
CCCCCCCl
InChI
1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3
InChI key
MLRVZFYXUZQSRU-UHFFFAOYSA-N
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A A Toropov et al.
European journal of medicinal chemistry, 43(4), 714-740 (2007-07-17)
Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the