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146328-85-0 molecular structure
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5-bromo-2-fluorobenzoic acid

ChemBase ID: 6893
Molecular Formular: C7H4BrFO2
Molecular Mass: 219.0078632
Monoisotopic Mass: 217.93786959
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(=O)O)F)Br
Canonical SMILES:
Brc1ccc(c(c1)C(=O)O)F
InChI:
InChI=1S/C7H4BrFO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey:
PEXAZYDITWXYNJ-UHFFFAOYSA-N

Cite this record

CBID:6893 http://www.chembase.cn/molecule-6893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-fluorobenzoic acid
IUPAC Traditional name
5-bromo-2-fluorobenzoic acid
Synonyms
5-Bromo-2-fluorobenzoic acid
5-Bromo-2-fluorobenzoic acid 97%
5-Bromo-2-fluorobenzoic acid
5-溴-2-氟苯甲酸
CAS Number
146328-85-0
MDL Number
MFCD00143423
PubChem SID
160970200
24882783
PubChem CID
2736315

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 0.22321579 
LogD (pH = 7.4) -0.9106789  Log P 2.5422833 
Molar Refractivity 41.1534 cm3 Polarizability 15.497397 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.1554074 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
141-145 °C(lit.) expand Show data source
141-145°C expand Show data source
141-151°C expand Show data source
179 - 182°C expand Show data source
Flash Point
>110°C expand Show data source
Hydrophobicity(logP)
2.663 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H301-H319 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501 expand Show data source
P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
BrC6H3(F)COOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 636452 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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