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786652-63-9 molecular structure
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2-(3-bromo-2-fluorophenyl)acetic acid

ChemBase ID: 70155
Molecular Formular: C8H6BrFO2
Molecular Mass: 233.0344432
Monoisotopic Mass: 231.95351965
SMILES and InChIs

SMILES:
C(=O)(Cc1c(c(ccc1)Br)F)O
Canonical SMILES:
OC(=O)Cc1cccc(c1F)Br
InChI:
InChI=1S/C8H6BrFO2/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H,11,12)
InChIKey:
PAWQVTBBRAZDMG-UHFFFAOYSA-N

Cite this record

CBID:70155 http://www.chembase.cn/molecule-70155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-bromo-2-fluorophenyl)acetic acid
IUPAC Traditional name
(3-bromo-2-fluorophenyl)acetic acid
Synonyms
3-Bromo-2-fluorophenylacetic acid
CAS Number
786652-63-9
1375964-39-8
MDL Number
MFCD09864663
PubChem SID
162035880
PubChem CID
26985260

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8379738  H Acceptors
H Donor LogD (pH = 5.5) -0.08526111 
LogD (pH = 7.4) -0.9684992  Log P 2.5224488 
Molar Refractivity 45.2048 cm3 Polarizability 17.299917 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
133-135°C expand Show data source
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
95+% expand Show data source
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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