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250082

Sigma-Aldrich

1-Fluoroheptane

98%

Synonym(s):

Heptyl fluoride

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About This Item

Linear Formula:
CH3(CH2)6F
CAS Number:
661-11-0
Molecular Weight:
118.19
EC Number:
211-545-0
MDL number:
MFCD00013581
UNSPSC Code:
12352100
PubChem Substance ID:
24855033
NACRES:
NA.22

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

Related Categories

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.

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Danger

Hazard Classifications

Eye Irrit. 2 - Flam. Liq. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

3 - Flammable liquids

wgk_germany

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

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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