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531-81-7 molecular structure
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2-oxo-2H-chromene-3-carboxylic acid

ChemBase ID: 24931
Molecular Formular: C10H6O4
Molecular Mass: 190.15224
Monoisotopic Mass: 190.02660867
SMILES and InChIs

SMILES:
c1(c(=O)oc2c(c1)cccc2)C(=O)O
Canonical SMILES:
OC(=O)c1cc2ccccc2oc1=O
InChI:
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

Cite this record

CBID:24931 http://www.chembase.cn/molecule-24931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2H-chromene-3-carboxylic acid
IUPAC Traditional name
2-oxochromene-3-carboxylic acid
Synonyms
2-Oxo-2H-1-benzopyran-3-carboxylic acid
Coumarin-3-carboxylic acid
2-Oxo-2H-chromene-3-carboxylic acid
3-Carboxycoumarin
Coumarin-3-carboxylic acid 97%
2-Oxo-2H-chromene-3-carboxylic acid
COUMARIN-3-CARBOXYLIC ACID
2-氧代-2H-1-苯并吡喃-3-羧酸
香豆素-3-羧酸
CAS Number
531-81-7
EC Number
208-518-0
MDL Number
MFCD00006852
Beilstein Number
154276
Merck Index
142563
PubChem SID
24893073
160988238
24856984
PubChem CID
10752

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1408975  H Acceptors
H Donor LogD (pH = 5.5) -0.9620064 
LogD (pH = 7.4) -2.0846703  Log P 1.3706027 
Molar Refractivity 47.6229 cm3 Polarizability 18.105755 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
189-192 °C expand Show data source
189-192 °C(lit.) expand Show data source
189-192°C expand Show data source
190-193°C expand Show data source
Fluorescence
λex 366 nm; λem 419 nm in ethanol expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
RTECS
DJ2490000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
25 expand Show data source
R:25 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
36-45 expand Show data source
S:28-29-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Gene Information
human ... PTPN1(5770) expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
for fluorescence expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H6O4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05206910 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - C85603 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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