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7414-41-7 molecular structure
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2-(2-bromophenoxy)propanoic acid

ChemBase ID: 25758
Molecular Formular: C9H9BrO3
Molecular Mass: 245.06996
Monoisotopic Mass: 243.97350615
SMILES and InChIs

SMILES:
C(=O)(C(Oc1c(Br)cccc1)C)O
Canonical SMILES:
OC(=O)C(Oc1ccccc1Br)C
InChI:
InChI=1S/C9H9BrO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)
InChIKey:
FRWFVFRKYPCAJM-UHFFFAOYSA-N

Cite this record

CBID:25758 http://www.chembase.cn/molecule-25758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromophenoxy)propanoic acid
IUPAC Traditional name
2-(2-bromophenoxy)propanoic acid
Synonyms
2-(2-Bromophenoxy)propanoic acid
CAS Number
7414-41-7
MDL Number
MFCD02295722
PubChem SID
160989065
PubChem CID
4584878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4584878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6862857  H Acceptors
H Donor LogD (pH = 5.5) -0.10687746 
LogD (pH = 7.4) -0.8708778  Log P 2.6310747 
Molar Refractivity 50.7225 cm3 Polarizability 19.992 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138 - 140°C expand Show data source
Hydrophobicity(logP)
2.432 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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