5-Nitrofurfural diacetate

C₉H₉NO₇CAS 92-55-7243.17 g/mol

Open in Covalent MOL file

Acetal Ester Nitro

Properties

Molecular formula: C₉H₉NO₇
Molar mass: 243.17 g/mol
Exact mass: 243.0379 Da
Melting point: 91 °C
logP: 1.31Crippen estimate
Polar surface area: 108.9 Å²
H-bond donors / acceptors: 0 / 7
Rotatable bonds: 4

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled67.2% of notifiers
H302 Harmful if swallowed91.4% of notifiers
H312 Harmful in contact with skin91.4% of notifiers
H332 Harmful if inhaled91.4% of notifiers
H341 Suspected of causing genetic defects25.9% of notifiers
H351 Suspected of causing cancer69% of notifiers

Aggregated from 58 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, P501

Identifiers

CAS number

92-55-7

SMILES

CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1

InChIKey

HSXKWKJCZNRMJO-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

Methanediol, 1-(5-nitro-2-furanyl)-, 1,1-diacetate
Methanediol, (5-nitro-2-furanyl)-, diacetate (ester)
2-Furanmethanediol, 5-nitro-, diacetate
2-(Diacetoxymethyl)-5-nitrofuran
5-Nitrofurfurylidene diacetate
5-Nitro-2-furanmethanediol diacetate
5-Nitrofuraldehyde diacetate
5-Nitro-2-furfurylidene diacetate
NSC 5411
(Acetyloxy)(5-nitrofuran-2-yl)methyl acetate
(Acetyloxy)(5-nitro-2-furyl)methyl acetate

Work with 5-Nitrofurfural diacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Furfurylidene diacetate613-75-248 % similar Methyl 5-nitro-2-furoate1874-23-346 % similar p-Nitrobenzylacetate619-90-943 % similar 5-Nitro-2-furoyl chloride25084-14-442 % similar 5-Nitro-2-furoic acid645-12-542 % similar 4-Nitrophenyl acetate830-03-542 % similar Phenylmethanediol diacetate581-55-540 % similar 2'-Nitroacetophenone577-59-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook