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374538-01-9 molecular structure
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(4-fluoro-3-formylphenyl)boronic acid

ChemBase ID: 22385
Molecular Formular: C7H6BFO3
Molecular Mass: 167.9301432
Monoisotopic Mass: 168.03940267
SMILES and InChIs

SMILES:
c1c(c(cc(c1)B(O)O)C=O)F
Canonical SMILES:
O=Cc1cc(ccc1F)B(O)O
InChI:
InChI=1S/C7H6BFO3/c9-7-2-1-6(8(11)12)3-5(7)4-10/h1-4,11-12H
InChIKey:
YABSTJQEBSKPCG-UHFFFAOYSA-N

Cite this record

CBID:22385 http://www.chembase.cn/molecule-22385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-fluoro-3-formylphenyl)boronic acid
IUPAC Traditional name
4-fluoro-3-formylphenylboronic acid
Synonyms
4-Fluoro-3-formylbenzeneboronic acid
4-Fluoro-3-formylbenzeneboronic acid 98%
4-Fluoro-3-formylphenylboronic acid
5-Borono-2-fluorobenzaldehyde
4-Fluoro-3-formylphenylboronic acid
4-Fluoro-3-formylbenzeneboronic acid
4-FLUORO-3-FORMYLPHENYLBORONIC ACID
4-氟-3-醛基苯硼酸
4-氟-3-甲酰基苯硼酸
CAS Number
374538-01-9
EC Number
000-000-0
MDL Number
MFCD02093074
Beilstein Number
9046762
PubChem SID
160985692
PubChem CID
2778651

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.685606  H Acceptors
H Donor LogD (pH = 5.5) 1.4545184 
LogD (pH = 7.4) 1.4329804  Log P 1.4548 
Molar Refractivity 37.4039 cm3 Polarizability 15.177012 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132-134°C expand Show data source
215-220 °C expand Show data source
215-220°C expand Show data source
ca 240°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT, AIR SENSITIVE expand Show data source
Irritant/Keep Cold 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 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
Storage Temperature
2-8°C expand Show data source
Purity
≥95% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C7H6BFO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 683825 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of arylmethylpyrrolidinylmethanols and amine derivatives via reaction with MIDA, followed by Suzuki reaction with halides or amination with amines1
• Preparation of N-(biarylsulfonyl) a-amino acids as MMP-12 inhibitors using a genetic algorithm2
• Preparation of para-substituted formylarylboronic esters for regioselective Suzuki-Miyaura cross-coupling with bromobenzene3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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