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870777-17-6 molecular structure
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[2-fluoro-6-(propan-2-yloxy)phenyl]boronic acid

ChemBase ID: 142061
Molecular Formular: C9H12BFO3
Molecular Mass: 197.9991832
Monoisotopic Mass: 198.08635286
SMILES and InChIs

SMILES:
B(c1c(cccc1F)OC(C)C)(O)O
Canonical SMILES:
OB(c1c(OC(C)C)cccc1F)O
InChI:
InChI=1S/C9H12BFO3/c1-6(2)14-8-5-3-4-7(11)9(8)10(12)13/h3-6,12-13H,1-2H3
InChIKey:
WVAMTUDWTJMGSG-UHFFFAOYSA-N

Cite this record

CBID:142061 http://www.chembase.cn/molecule-142061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-fluoro-6-(propan-2-yloxy)phenyl]boronic acid
IUPAC Traditional name
2-fluoro-6-isopropoxyphenylboronic acid
Synonyms
2-Fluoro-6-isopropoxyphenylboronic acid
2-FLUORO-6-ISOPROPOXYPHENYLBORONIC ACID
2-氟-6-异丙氧基苯基硼酸
CAS Number
870777-17-6
MDL Number
MFCD06798078
PubChem SID
24883023
162236292
PubChem CID
16217760

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217760 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8897214  H Acceptors
H Donor LogD (pH = 5.5) 2.2804427 
LogD (pH = 7.4) 2.160834  Log P 2.2822 
Molar Refractivity 46.4505 cm3 Polarizability 19.43648 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-83 °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
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C9H12BFO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 639397 external link
Other Notes
Contains varying amounts of anhydride
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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