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194804-91-6 molecular structure
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4-bromo-2,3-difluorobenzoic acid

ChemBase ID: 100560
Molecular Formular: C7H3BrF2O2
Molecular Mass: 236.9983264
Monoisotopic Mass: 235.92844778
SMILES and InChIs

SMILES:
O=C(c1c(c(c(cc1)Br)F)F)O
Canonical SMILES:
OC(=O)c1ccc(c(c1F)F)Br
InChI:
InChI=1S/C7H3BrF2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
InChIKey:
IRUDFVTZXQTEFN-UHFFFAOYSA-N

Cite this record

CBID:100560 http://www.chembase.cn/molecule-100560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2,3-difluorobenzoic acid
IUPAC Traditional name
4-bromo-2,3-difluorobenzoic acid
Synonyms
4-Bromo-2,3-difluorobenzoic acid 98%
4-BROMO-2,3-DIFLUOROBENZOIC ACID
CAS Number
194804-91-6
MDL Number
MFCD07368121
PubChem SID
162087741
PubChem CID
19358360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19358360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9568367  H Acceptors
H Donor LogD (pH = 5.5) 0.18323591 
LogD (pH = 7.4) -0.79451126  Log P 2.6849852 
Molar Refractivity 41.3698 cm3 Polarizability 15.450718 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
195-196°C expand Show data source
Storage Warning
Irritant/Light Sensitive 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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