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ChemicalBook--->CAS DataBase List--->553-86-6

553-86-6

553-86-6 Structure

553-86-6 Structure
IdentificationMore
[Name]

2-COUMARANONE
[CAS]

553-86-6
[Synonyms]

2,3-DIHYDROBENZO[B]FURAN-2-ONE
2(3H)-BENZOFURANONE
2-COUMARANONE
2H-BENZOFURANONE
3H-BENZOFURAN-2-ONE
BENZOFURAN-2-ONE
BENZOFURANONE
ISOCOUMARANONE
1-Benzofuran-2(3H)-one
2-Coumaronone
2-Cumaranon
3H-Benzofuran-2-one~2,3-Dihydrobenzofuran-2-one
GIRARD'S REAGENT P 98%
2-Coumaranone,99%
2,3-dihydrobenzofuran-2-one
Benzo[b]furan-2(3H)-one
BENZOFURAN-2[3H]-ONE
[EINECS(EC#)]

209-052-0
[Molecular Formula]

C8H6O2
[MDL Number]

MFCD00005856
[Molecular Weight]

134.13
[MOL File]

553-86-6.mol
Chemical PropertiesBack Directory
[Appearance]

WHITE TO LIGHT YELLOW CRYSTALLINE POWDER
[Melting point ]

49-51 °C(lit.)
[Boiling point ]

248-250 °C(lit.)
[density ]

1,22 g/cm3
[refractive index ]

1.4800 (estimate)
[Fp ]

>230 °F
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

H2O: soluble3.8g/L at 30°C
[form ]

Crystalline Powder or Crystals
[color ]

White to yellow-orange
[BRN ]

114689
[InChIKey]

ACZGCWSMSTYWDQ-UHFFFAOYSA-N
[CAS DataBase Reference]

553-86-6(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xn
[Risk Statements ]

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S24/25:Avoid contact with skin and eyes .
S36:Wear suitable protective clothing .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
[WGK Germany ]

3
[HS Code ]

29322090
Questions And AnswerBack Directory
[Description]

2-Coumaranone (also named as Isophthalide, 3H-benzofuran-2-one) belongs to a class of organic compounds named as benzofuranones which exhibits mutagenic and carcinogenic activity. 2-Coumaranone has been used to study the effects of coumarins on 7,12-dimethyibenz(a)anthracene induced neoplasia of the rat mammary gland and as probe for detecting enzymes which hydrolyze 2-hydroxybenzofuran structures.
[Reference]

Y. S. Priya, K. Ramachandra Rao, P. V. Chalapathi, M. Satyavani, A. Veeraiah, Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations, Journal of Molecular Structure, 2017, vol. 1144, pp. 535-544
Hazard InformationBack Directory
[Chemical Properties]

WHITE TO LIGHT YELLOW CRYSTALLINE POWDER
[Uses]

2-Coumaranone has been used to study the effects of coumarins on 7,12-dimethyibenz(a)anthracene induced neoplasia of the rat mammary gland. It was employed as probe for detecting enzymes which hydrolyze 2-hydroxybenzofuran structures.
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 47, p. 2491, 1982 DOI: 10.1021/jo00133a055
Spectrum DetailBack Directory
[Spectrum Detail]

2-COUMARANONE(553-86-6)MS
2-COUMARANONE(553-86-6)1HNMR
2-COUMARANONE(553-86-6)13CNMR
2-COUMARANONE(553-86-6)IR1
2-COUMARANONE(553-86-6)IR2
2-COUMARANONE(553-86-6)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

2-Coumaranone, 97%(553-86-6)
[Alfa Aesar]

2-Coumaranone, 99%(553-86-6)
[Sigma Aldrich]

553-86-6(sigmaaldrich)
[TCI AMERICA]

2-Coumaranone,>98.0%(GC)(553-86-6)
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