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About This Item
Linear Formula:
CH3(CH2)6F
CAS Number:
Molecular Weight:
118.19
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
Recommended Products
Quality Level
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.)
SMILES string
CCCCCCCF
InChI
1S/C7H15F/c1-2-3-4-5-6-7-8/h2-7H2,1H3
InChI key
BITLXSQYFZTQGC-UHFFFAOYSA-N
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.
Signal Word
Danger
Hazard Statements
Precautionary Statements
Hazard Classifications
Eye Irrit. 2 - Flam. Liq. 2 - Skin Irrit. 2 - STOT SE 3
Target Organs
Respiratory system
Storage Class Code
3 - Flammable liquids
WGK
WGK 3
Flash Point(F)
57.2 °F - closed cup
Flash Point(C)
14 °C - closed cup
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Certificates of Analysis (COA)
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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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