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394-28-5 molecular structure
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2-bromo-5-fluorobenzoic acid

ChemBase ID: 6887
Molecular Formular: C7H4BrFO2
Molecular Mass: 219.0078632
Monoisotopic Mass: 217.93786959
SMILES and InChIs

SMILES:
c1(C(=O)O)c(ccc(c1)F)Br
Canonical SMILES:
Fc1ccc(c(c1)C(=O)O)Br
InChI:
InChI=1S/C7H4BrFO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey:
OQBMJMJZMDBQSM-UHFFFAOYSA-N

Cite this record

CBID:6887 http://www.chembase.cn/molecule-6887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-fluorobenzoic acid
IUPAC Traditional name
2-bromo-5-fluorobenzoic acid
Synonyms
2-Bromo-5-fluorobenzoic acid
2-Bromo-5-fluorobenzoic acid
2-Bromo-5-fluorobenzoic acid 98%
2-溴-5-氟苯甲酸
CAS Number
394-28-5
214210-30-7
MDL Number
MFCD00142874
Beilstein Number
2575978
PubChem SID
160970194
24880104
PubChem CID
2778181

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9308903  H Acceptors
H Donor LogD (pH = 5.5) 0.017153649 
LogD (pH = 7.4) -0.9399592  Log P 2.5422833 
Molar Refractivity 41.1534 cm3 Polarizability 15.498839 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
151-153°C expand Show data source
154-157 °C(lit.) expand Show data source
154-157°C expand Show data source
154-158°C expand Show data source
16 - 18°C expand Show data source
Hydrophobicity(logP)
2.373 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
96% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
C6H3Br(F)COOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 563498 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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