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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

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

Signal Word

Danger

Hazard Statements

H225,H315,H319,H335

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

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 1 petroleums
Hazardous rank II
Water insoluble liquid

JAN Code

250082-BULK:
250082-10G:
250082-5G:
250082-1G:
250082-VAR:

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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