CAS 141-82-2 Malonic acid - Materials / Alfa Chemistry

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Malonic acid

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Catalog Number

ACM141822

Product Name

Malonic acid

Structure

CAS

141-82-2

Category

Metal Organic Frameworks (MOFs)

Synonyms

Propane-1,3-dioic acid

Description

The common technique for producing malonic acid is from chloroacetic acid.Malonic acid undergoes thermal decarboxylation at temperatures of 135-137oC.2

IUPAC Name

Propanedioic acid

Molecular Weight

104.06

Molecular Formula

C3H4O4

Canonical SMILES

C(C(=O)O)C(=O)O

InChI

InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

InChI Key

OFOBLEOULBTSOW-UHFFFAOYSA-N

Boiling Point

140 °C

Melting Point

132-135 °C(lit.)

Flash Point

157 °C

Purity

99%

Density

1.619 g/cm³ at 25 °C

Solubility

greater than or equal to 100 mg/mL at 72° F (NTP, 1992);7.33 M;In water, 6.23X10+5 mg/L at 25 °C;In water, 7.66X10+5 mg/L at 20 °C (pH 1-10), EU Guideline Method A.6 (flask method);One gram dissolves in: 0.65 mL water, about 2 mL alcohol, 1.1 mL methanol, 3 mL propyl alcohol, 13 mL ether, 7 mL pyridine;763.0 mg/mL;Solubility in water, g/100ml at 20 °C: 7.3

Appearance

White liquid

Storage

Sealed in dry, room temperature

Color/Form

White crystals;Crystalline powder;Colorless hygroscopic solid which sublimes in vacuum

Complexity

83.1

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

EC Number

205-503-0

Exact Mass

104.01095860

Form

powder

Formal Charge

Heat of Vaporization

92 kJ/mol

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

ICSC Number

1085

Isotope Atom Count

Log P

-0.81 (LogP);log Kow = -0.81;-0.81;-0.91/-0.18 (calculated)

MDL Number

MFCD00002707

MeSH Entry Terms

dithallium malonate;malonate;malonic acid;malonic acid, 1,3-(14)C2-labeled;malonic acid, 2-(14)C-labeled;malonic acid, diammonium salt;malonic acid, dipotassium salt;malonic acid, disodium salt;malonic acid, disodium salt, 1-(14)C-labeled;malonic acid, dithallium salt;malonic acid, monocalcium salt;malonic acid, monosodium salt;malonic acid, potassium salt;malonic acid, sodium salt;monosodium malonate;thallium malonate;thallous malonate

Monoisotopic Mass

104.01095860

NSC Number

8124

Other Experimental

Density: 1.619 g/cu cm at 10 °C;Enthalpy of Sublimation: 72.7 kJ/mol at 306 deg K, 108.0 kJ/mol at 348 deg K;Henry's Law constant = 4.8X10-13 atm-cu m/mole at 23 °C (estimated from vapor pressure and water solubility);Hydroxyl radical reaction rate constant = 1.6X10-12 cu-cm/molc sec at 25 °C (est)

3.17 (1 mM solution)

Refractive Index

1.4780

Rotatable Bond Count

RTECS Number

OO0175000

Stability

Stable under recommended storage conditions.

Topological Polar Surface Area

74.6 Å²

UNII

9KX7ZMG0MK