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250082

1-Fluoroheptane

Name: 1-Fluoroheptane
Brand: ALDRICH

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

NACRES:

NA.22

PubChem Substance ID:

24855033

UNSPSC Code:

12352100

EC Number:

211-545-0

MDL number:

MFCD00013581

Assay:

98%

Form:

liquid

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Properties

Quality Level

100

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

SMILES string

CCCCCCCF

InChI

1S/C7H15F/c1-2-3-4-5-6-7-8/h2-7H2,1H3

InChI key

BITLXSQYFZTQGC-UHFFFAOYSA-N

Description

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

GHS02,GHS07

signalword

Danger

hcodes

H225,H315,H319,H335

pcodes

P210 - P302 + P352 - P305 + P351 + P338

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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Localized optimized orbitals, coupled cluster theory, and chiroptical response properties.

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

Global Trade Item Number

SKU	GTIN
250082-1G	04061837071911