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958454-33-6 molecular structure
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2-(2-bromo-3-fluorophenyl)acetic acid

ChemBase ID: 51071
Molecular Formular: C8H6BrFO2
Molecular Mass: 233.0344432
Monoisotopic Mass: 231.95351965
SMILES and InChIs

SMILES:
C(=O)(Cc1c(c(ccc1)F)Br)O
Canonical SMILES:
OC(=O)Cc1cccc(c1Br)F
InChI:
InChI=1S/C8H6BrFO2/c9-8-5(4-7(11)12)2-1-3-6(8)10/h1-3H,4H2,(H,11,12)
InChIKey:
GQCHYZKUKPMGKK-UHFFFAOYSA-N

Cite this record

CBID:51071 http://www.chembase.cn/molecule-51071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromo-3-fluorophenyl)acetic acid
IUPAC Traditional name
(2-bromo-3-fluorophenyl)acetic acid
Synonyms
2-Bromo-3-fluorophenylacetic acid
CAS Number
958454-33-6
MDL Number
MFCD09864672
PubChem SID
162055834
PubChem CID
26985274

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26985274 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8042781  H Acceptors
H Donor LogD (pH = 5.5) -0.11472015 
LogD (pH = 7.4) -0.9712597  Log P 2.5224488 
Molar Refractivity 45.2048 cm3 Polarizability 17.300688 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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