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529060

Sigma-Aldrich

3-Chloro-5-fluoroanisole

97%

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About This Item

Linear Formula:
ClC6H3(F)OCH3
CAS Number:
202925-08-4
Molecular Weight:
160.57
MDL number:
MFCD00070770
UNSPSC Code:
12352100
PubChem Substance ID:
24877641
NACRES:
NA.22

assay

97%

refractive index

n20/D 1.511 (lit.)

bp

189 °C (lit.)

density

1.265 g/mL at 25 °C (lit.)

SMILES string

COc1cc(F)cc(Cl)c1

InChI

1S/C7H6ClFO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3

InChI key

XPZBNEWAZPZUHF-UHFFFAOYSA-N

General description

3-Chloro-5-fluoroanisole is also referred to as 1-chloro-3-fluoro-5-methoxybenzene (IUPAC name). Two rotational isomeric forms, i.e. cis and trans forms of 3-chloro-5-fluoroanisole (1-chloro-3-fluoro-5-methoxybenzene) have been identified by ab initio and density functional theory (DFT) calculations.

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

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

target_organs

Respiratory system

Storage Class

10 - Combustible liquids

wgk_germany

WGK 3

flash_point_f

174.9 °F - closed cup

flash_point_c

79.4 °C - closed cup

ppe

Eyeshields, Gloves, type ABEK (EN14387) respirator filter

Certificates of Analysis (COA)

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Rotamers and isotopomers of 3-chloro-5-fluoroanisole studied by resonant two-photon ionization spectroscopy and theoretical calculations.
Zhang, Lijuan, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 104, 235-242 (2013)

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