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901000

Sigma-Aldrich

1,4-Cubanedicarboxylic acid

≥97%

Synonym(s):

(1S,2R,3R,4S,5R,6S,7S,8S)-Cubane-1,4-dicarboxylic acid, Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylic acid

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About This Item

Empirical Formula (Hill Notation):
C10H8O4
CAS Number:
32846-66-5
Molecular Weight:
192.17
UNSPSC Code:
12352106
NACRES:
NA.22

Quality Level

100

assay

≥97%

form

powder

mp

224 °C

SMILES string

OC([C@]12[C@H]3[C@H]4[C@@H]1[C@H]5[C@@]4(C(O)=O)[C@H]3[C@@H]52)=O

InChI

1S/C10H8O4/c11-7(12)9-1-2-4(9)6-5(9)3(1)10(2,6)8(13)14/h1-6H,(H,11,12)(H,13,14)

InChI key

JFKXMJUMOJJTCQ-UHFFFAOYSA-N

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Application

1,4-Cubanedicarboxylic acid can undergo esterification with alkylsulfuric acids. The acid and its ester derivatives are also capable of undergoing fluorination with elemental fluorine. This product was previously listed as BML00135.

Other Notes

NMR study on the interaction of 1, 4-cubanedicarboxylic acid and its esters with elemental fluorine. The synthesis of dimethyl 2-fluorocubane-1, 4-dicarboxylate.
Cubane derivatives 1. Synthesis and molecular structures of the esters of 1, 4-cubanedicarboxylic acid.

pictograms

Skull and crossbones
GHS06

signalword

Danger

hcodes

H301

Hazard Classifications

Acute Tox. 3 Oral

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

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Certificates of Analysis (COA)

Lot/Batch Number
MKCL3607
MKCH9593

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L T Eremenko et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 57(8), 1663-1672 (2001-07-27)
Elemental fluorine can be successfully used for fluorination of cubane derivatives. The nature of the products depends on the fluorination conditions: in CH3CN at -20 to -30 degrees C, dimethyl 2-fluorocubane-1,4-dicarboxylate was obtained from dimethyl ester of 1,4-cubanedicarboxylic acid; in
Cubane derivatives 1. Synthesis and molecular structures of the esters of 1,4-cubanedicarboxylic acid.
Eremenko LT, et al.
Russian Chemical Bulletin, 43, 619-623 (1994)

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