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6174-86-3

6174-86-3

3-Chloro-4-methyl-7-hydroxycoumarin

Synonyms
  • 6174-86-3
  • 3-Chloro-7-hydroxy-4-methyl-2H-chromen-2-one
  • Chlorferone
  • 3-Chloro-4-methyl-7-hydroxycoumarin
  • 3-Chloro-7-hydroxy-4-methylcoumarin
Molecular Formula
C10H7ClO3

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

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

Molecular Formula
C10H7ClO3
Iupac Name
3-chloro-7-hydroxy-4-methylchromen-2-one
Dtp Nci Cas Number
6174-86-3
Canonical Smiles
CC1=C(C(=O)OC2=C1C=CC(=C2)O)Cl
StdInChi
InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3
StdInChiKey
ODZHLDRQCZXQFQ-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
210.61
Exact Mass
210.0083718
Average Mass
210.614 Da
Monoisotopic Mass
210.0083718
Boiling Point
405.8±45.0 °C at 760 mmHg
Experimental Boiling Point
405.8 °C
Experimental Melting Point
240-243 °C
Flash Point
199.2±28.7 °C
Density
1.5±0.1 g/cm3
Vapour Pressure
0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization
68.3±3.0 kJ/mol
Refractive Index
1.637
Molar Refractivity
50.9±0.4 cm3
Polar Surface Area
46.5 Ų
Polarizability
20.2±0.5 10-24cm3
Surface Tension
58.8±5.0 dyne/cm
Molar Volume
141.7±5.0 cm3
Experimental Logp
1.488
xLogP3AA
2.3
Acd LogP
2.56
Acd LogD Ph55
2.73
Acd Bcf Ph55
69.95
Acd Koc Ph55
725.57
Acd LogD Ph74
2.45
Acd Bcf Ph74
36.61
Acd Koc Ph74
379.73
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
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
3
H Bond Donors
1
Freely Rotating Bonds
0
Rule of 5 Violations
0
Formal Charge
0
Complexity
298
Compound is Canonicalized
Yes

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