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531-81-7

531-81-7

Coumarin-3-carboxylic acid

Synonyms
  • Coumarin-3-carboxylic acid
  • 531-81-7
  • 2-Oxo-2H-chromene-3-carboxylic acid
  • 3-Carboxycoumarin
  • 2-Oxochromene-3-carboxylic acid
Molecular Formula
C10H6O4

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Approx. quantity, purity, specifications, monthly order or one-off etc

Molecular Formula
C10H6O4
Iupac Name
2-oxochromene-3-carboxylic acid
Dtp Nci Cas Number
531-81-7
Canonical Smiles
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)O
StdInChi
InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)
StdInChiKey
ACMLKANOGIVEPB-UHFFFAOYSA-N
Molecular Weight
190.15
Exact Mass
190.02660867
Average Mass
190.152 Da
Monoisotopic Mass
190.02660867
Boiling Point
388.6±30.0 °C at 760 mmHg
Experimental Boiling Point
388.6 °C
Experimental Melting Point
189-192 °C
Flash Point
162.7±18.1 °C
Density
1.5±0.1 g/cm3
Vapour Pressure
0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization
67.3±3.0 kJ/mol
Refractive Index
1.640
Molar Refractivity
45.9±0.3 cm3
Polar Surface Area
63.6 Ų
Polarizability
18.2±0.5 10-24cm3
Surface Tension
66.9±3.0 dyne/cm
Molar Volume
127.3±3.0 cm3
Experimental Logp
0.984
xLogP3AA
2.2
Acd LogP
1.61
Acd LogD Ph55
-1.71
Acd Bcf Ph55
1.00
Acd Koc Ph55
1.00
Acd LogD Ph74
-2.05
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
14
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
305
Compound is Canonicalized
Yes

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