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849509-45-1 molecular structure
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3-bromo-4-propoxybenzoic acid

ChemBase ID: 21754
Molecular Formular: C10H11BrO3
Molecular Mass: 259.09654
Monoisotopic Mass: 257.98915621
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)OCCC)Br)O
Canonical SMILES:
CCCOc1ccc(cc1Br)C(=O)O
InChI:
InChI=1S/C10H11BrO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6H,2,5H2,1H3,(H,12,13)
InChIKey:
HNYCNUXTGAESOF-UHFFFAOYSA-N

Cite this record

CBID:21754 http://www.chembase.cn/molecule-21754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-propoxybenzoic acid
IUPAC Traditional name
3-bromo-4-propoxybenzoic acid
Synonyms
3-Bromo-4-propoxybenzoic acid
CAS Number
849509-45-1
MDL Number
MFCD07185160
PubChem SID
160985061
PubChem CID
8707153

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8707153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.229186  H Acceptors
H Donor LogD (pH = 5.5) 1.8301371 
LogD (pH = 7.4) 0.10785351  Log P 3.1212404 
Molar Refractivity 56.6728 cm3 Polarizability 21.769419 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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