Home > Compound List > Compound details
870778-85-1 molecular structure
click picture or here to close

(2-fluoro-3,5-diformylphenyl)boronic acid

ChemBase ID: 142297
Molecular Formular: C8H6BFO4
Molecular Mass: 195.9402432
Monoisotopic Mass: 196.03431729
SMILES and InChIs

SMILES:
B(c1cc(cc(c1F)C=O)C=O)(O)O
Canonical SMILES:
O=Cc1cc(C=O)c(c(c1)B(O)O)F
InChI:
InChI=1S/C8H6BFO4/c10-8-6(4-12)1-5(3-11)2-7(8)9(13)14/h1-4,13-14H
InChIKey:
KKXARFPYUGQNNK-UHFFFAOYSA-N

Cite this record

CBID:142297 http://www.chembase.cn/molecule-142297.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-fluoro-3,5-diformylphenyl)boronic acid
IUPAC Traditional name
2-fluoro-3,5-diformylphenylboronic acid
Synonyms
2-Fluoro-3,5-diformylphenylboronic acid
3,5-Diformyl-2-fluorophenylboronic acid
2-氟-3,5-二甲酰基苯硼酸
3,5-二甲酰基-2-氟苯硼酸
CAS Number
870778-85-1
MDL Number
MFCD08276764
PubChem SID
162236527
24883401
PubChem CID
16217830

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
645796 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217830 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9853907  H Acceptors
H Donor LogD (pH = 5.5) 1.1288897 
LogD (pH = 7.4) 1.0304345  Log P 1.1303 
Molar Refractivity 43.9879 cm3 Polarizability 17.135872 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
235-240 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C8H6BFO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 645796 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle