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870703-98-3 molecular structure
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3-(6-bromo-4-oxo-4H-chromen-3-yl)propanoic acid

ChemBase ID: 140601
Molecular Formular: C12H9BrO4
Molecular Mass: 297.10146
Monoisotopic Mass: 295.96842077
SMILES and InChIs

SMILES:
c1cc2c(cc1Br)c(=O)c(co2)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1coc2c(c1=O)cc(cc2)Br
InChI:
InChI=1S/C12H9BrO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h2-3,5-6H,1,4H2,(H,14,15)
InChIKey:
ZMALAWNLBXZMLK-UHFFFAOYSA-N

Cite this record

CBID:140601 http://www.chembase.cn/molecule-140601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(6-bromo-4-oxo-4H-chromen-3-yl)propanoic acid
IUPAC Traditional name
3-(6-bromo-4-oxochromen-3-yl)propanoic acid
Synonyms
6-Bromochromone-3-propionic acid
6-溴色酮-3-丙酸
CAS Number
870703-98-3
MDL Number
MFCD08446779
PubChem SID
24884328
162234843
PubChem CID
16218066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
658022 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0079112  H Acceptors
H Donor LogD (pH = 5.5) -0.052681528 
LogD (pH = 7.4) -1.0709661  Log P 2.4026792 
Molar Refractivity 64.1354 cm3 Polarizability 24.611202 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
181-185 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H9BrO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 658022 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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