ChemicalBook--->CAS DataBase List--->531-81-7

531-81-7

531-81-7 Structure

531-81-7 Structure
IdentificationMore
[Name]

Coumarin-3-carboxylic acid
[CAS]

531-81-7
[Synonyms]

1-OXO-2H-BENZOPYRAN-3-CARBOXYLIC ACID
2-OXO-2H-1-BENZOPYRAN-3-CARBOXYLIC ACID
2-OXO-2H-CHROMENE-3-CARBOXYLIC ACID
AKOS BC-1493
AURORA 2057
COUMARIN-3-CARBOXYLIC ACID
CUMARIN-3-CARBOXYLIC ACID
OTAVA-BB BB0125160098
RARECHEM AB KA K006
2H-1-Benzopyran-3-carboxylic acid, 2-oxo-
2-oxo-2h-1-benzopyran-3-carboxylicaci
2-Oxobenzopyran-3-carboxylic acid
2-Oxobenzopyran-3-carboxylicacid
3-Carboxycoumarin
g1(rodenticide)
Malonic acid, salicylidene-, delta-lactone
CUMARINE-3-CARBOXYLIC ACID
Coumarin Carboxylic Acid
Coumarin-3-carboxylicacid,98%
Coumarin-3-carboxylic acid 97%
[EINECS(EC#)]

208-518-0
[Molecular Formula]

C10H6O4
[MDL Number]

MFCD00006852
[Molecular Weight]

190.15
[MOL File]

531-81-7.mol
Chemical PropertiesBack Directory
[Appearance]

light brown crystalline powder
[Melting point ]

189-192 °C (lit.)
[Boiling point ]

248.82°C (rough estimate)
[density ]

1.2599 (rough estimate)
[refractive index ]

1.5380 (estimate)
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

13g/l
[form ]

Crystalline Powder
[pka]

1.84±0.20(Predicted)
[color ]

Light brown
[Water Solubility ]

13 g/L (37 ºC)
[λmax]

290nm(Phosphate buffer sol.)(lit.)
[Merck ]

14,2563
[BRN ]

154276
[InChI]

1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)
[InChIKey]

ACMLKANOGIVEPB-UHFFFAOYSA-N
[SMILES]

OC(=O)C1=Cc2ccccc2OC1=O
[CAS DataBase Reference]

531-81-7(CAS DataBase Reference)
[NIST Chemistry Reference]

Benzopyran-3-carboxylic acid, 2h-1-, 2-oxo(531-81-7)
Safety DataBack Directory
[Hazard Codes ]

T,Xi
[Risk Statements ]

R25:Toxic if swallowed.
[Safety Statements ]

S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
[RIDADR ]

UN 2811 6.1/PG 3
[WGK Germany ]

3
[RTECS ]

DJ2490000
[F ]

8
[HazardClass ]

6.1
[PackingGroup ]

II
[HS Code ]

29322090
[Storage Class]

6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
[Hazard Classifications]

Acute Tox. 3 Oral
Raw materials And Preparation ProductsBack Directory
[Preparation Products]

6-Methylcoumarin-->N-(4-chlorophenyl)-2-oxo-2H-chromene-3-carboxamide-->N-(4-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
Hazard InformationBack Directory
[Chemical Properties]

light brown crystalline powder
[Uses]

Coumarin-3-carboxylic acid is used as pharmaceutical intermediate.
[Definition]

ChEBI: 2-oxo-2H-chromene-3-carboxylic acid is a member of coumarins.
[Purification Methods]

The acid crystallises from water. [Beilstein 18/8 V 323.]
Spectrum DetailBack Directory
[Spectrum Detail]

Coumarin-3-carboxylic acid(531-81-7)1HNMR
Coumarin-3-carboxylic acid(531-81-7)IR1
Coumarin-3-carboxylic acid(531-81-7)IR2
Coumarin-3-carboxylic acid(531-81-7)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

Coumarin-3-carboxylic acid, 99.5%(531-81-7)
[Alfa Aesar]

Coumarin-3-carboxylic acid, 98%(531-81-7)
[Sigma Aldrich]

531-81-7(sigmaaldrich)
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