250082
1-Fluoroheptane
98%
Synonym(s):
Heptyl fluoride
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About This Item
Linear Formula:
CH3(CH2)6F
CAS Number:
Molecular Weight:
118.19
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
EC Number:
211-545-0
MDL number:
Product Name
1-Fluoroheptane, 98%
InChI key
BITLXSQYFZTQGC-UHFFFAOYSA-N
InChI
1S/C7H15F/c1-2-3-4-5-6-7-8/h2-7H2,1H3
SMILES string
CCCCCCCF
assay
98%
form
liquid
refractive index
n20/D 1.386 (lit.)
bp
119.2 °C/750 mmHg (lit.)
density
0.806 g/mL at 25 °C (lit.)
functional group
alkyl halide
fluoro
Quality Level
General description
Specific rotations of chiral conformers of 1-fluoroheptane were computed using an approach in which localization is enforced throughout the orbital optimization and subsequent linear response computation.
signalword
Danger
hcodes
Hazard Classifications
Eye Irrit. 2 - Flam. Liq. 2 - Skin Irrit. 2 - STOT SE 3
target_organs
Respiratory system
Storage Class
3 - Flammable liquids
wgk
WGK 3
flash_point_f
57.2 °F - closed cup
flash_point_c
14 °C - closed cup
ppe
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Regulatory Information
危险化学品
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Harley R McAlexander et al.
Physical chemistry chemical physics : PCCP, 14(21), 7830-7836 (2012-05-01)
The impact of orbital localization on the efficiency and accuracy of the optimized-orbital coupled cluster model is examined for the prediction of chiroptical properties, in particular optical rotation. The specific rotations of several test cases-(P)-[4]triangulane, (S)-1-phenylethanol, and chiral conformers of
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