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59820-91-6 molecular structure
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7-bromo-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

ChemBase ID: 118732
Molecular Formular: C9H7BrO4
Molecular Mass: 259.05348
Monoisotopic Mass: 257.9527707
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)OCCO2)Br)C(=O)O
Canonical SMILES:
OC(=O)c1cc2OCCOc2cc1Br
InChI:
InChI=1S/C9H7BrO4/c10-6-4-8-7(13-1-2-14-8)3-5(6)9(11)12/h3-4H,1-2H2,(H,11,12)
InChIKey:
DMPSJWYHZMDSPL-UHFFFAOYSA-N

Cite this record

CBID:118732 http://www.chembase.cn/molecule-118732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
IUPAC Traditional name
7-bromo-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
Synonyms
7-Bromo-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CAS Number
59820-91-6
MDL Number
MFCD00510294
PubChem SID
162098518
PubChem CID
2990611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2990611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3184664  H Acceptors
H Donor LogD (pH = 5.5) -0.25260267 
LogD (pH = 7.4) -1.5094099  Log P 1.9127139 
Molar Refractivity 51.8944 cm3 Polarizability 20.04766 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.011 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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