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56920-74-2 molecular structure
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3-(6-bromo-2H-1,3-benzodioxol-5-yl)propanoic acid

ChemBase ID: 143455
Molecular Formular: C10H9BrO4
Molecular Mass: 273.08006
Monoisotopic Mass: 271.96842077
SMILES and InChIs

SMILES:
c1c(c(cc2c1OCO2)Br)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1cc2OCOc2cc1Br
InChI:
InChI=1S/C10H9BrO4/c11-7-4-9-8(14-5-15-9)3-6(7)1-2-10(12)13/h3-4H,1-2,5H2,(H,12,13)
InChIKey:
URIRSTDHDAEDNP-UHFFFAOYSA-N

Cite this record

CBID:143455 http://www.chembase.cn/molecule-143455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(6-bromo-2H-1,3-benzodioxol-5-yl)propanoic acid
IUPAC Traditional name
3-(6-bromo-2H-1,3-benzodioxol-5-yl)propanoic acid
Synonyms
3-(2-Bromo-4,5-methylenedioxyphenyl)propionic acid
CAS Number
56920-74-2
MDL Number
MFCD00094439
PubChem SID
162237674
PubChem CID
12222648

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
724289 external link Add to cart Please log in.
Data Source Data ID
PubChem 12222648 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8731217  H Acceptors
H Donor LogD (pH = 5.5) -0.12914555 
LogD (pH = 7.4) -1.040303  Log P 2.4475489 
Molar Refractivity 55.3563 cm3 Polarizability 21.859959 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138-143 °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
1 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H9BrO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 724289 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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