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500-05-0

500-05-0

Coumalic acid

Synonyms
  • Coumalic acid
  • 500-05-0
  • 2-Oxo-2H-pyran-5-carboxylic acid
  • Cumalic acid
  • 6-oxopyran-3-carboxylic acid
Molecular Formula
C6H4O4

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Identifying information of the product such as name, CAS number, structure or description

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Molecular Formula
C6H4O4
Iupac Name
6-oxopyran-3-carboxylic acid
Dtp Nci Cas Number
500-05-0
Canonical Smiles
C1=CC(=O)OC=C1C(=O)O
StdInChi
InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)
StdInChiKey
ORGPJDKNYMVLFL-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
140.09
Exact Mass
140.01095860
Average Mass
140.094 Da
Monoisotopic Mass
140.01095860
Boiling Point
282.4±0.0 °C at 760 mmHg
Experimental Boiling Point
218 deg C / 120 mm (302.2828 °C / 760 mmHg)
Experimental Melting Point
204 °C
Flash Point
137.3±19.4 °C
Density
1.5±0.1 g/cm3
Vapour Pressure
0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization
57.4±6.0 kJ/mol
Refractive Index
1.577
Molar Refractivity
30.1±0.3 cm3
Polar Surface Area
63.6 Ų
Polarizability
11.9±0.5 10-24cm3
Surface Tension
67.0±3.0 dyne/cm
Molar Volume
90.8±3.0 cm3
Experimental Logp
-0.049
xLogP3AA
0
Acd LogP
-0.43
Acd LogD Ph55
-2.96
Acd Bcf Ph55
1.00
Acd Koc Ph55
1.00
Acd LogD Ph74
-3.99
Acd Bcf Ph74
1.00
Acd Koc Ph74
1.00
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Heavy Atom Count
10
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
4
H Bond Donors
1
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
236
Compound is Canonicalized
Yes

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