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192376-68-4 molecular structure
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(3-fluoro-4-propoxyphenyl)boronic acid

ChemBase ID: 100291
Molecular Formular: C9H12BFO3
Molecular Mass: 197.9991832
Monoisotopic Mass: 198.08635286
SMILES and InChIs

SMILES:
B(c1cc(c(cc1)OCCC)F)(O)O
Canonical SMILES:
CCCOc1ccc(cc1F)B(O)O
InChI:
InChI=1S/C9H12BFO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6,12-13H,2,5H2,1H3
InChIKey:
JJBMFQWJHYCKRY-UHFFFAOYSA-N

Cite this record

CBID:100291 http://www.chembase.cn/molecule-100291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-fluoro-4-propoxyphenyl)boronic acid
IUPAC Traditional name
3-fluoro-4-propoxyphenylboronic acid
Synonyms
3-Fluoro-4-propoxybenzeneboronic acid
3-Fluoro-4-propoxyphenylboronic acid
3-FLUORO-4-PROPOXYPHENYLBORONIC ACID
3-氟-4-丙氧基苯硼酸
CAS Number
192376-68-4
MDL Number
MFCD06411285
PubChem SID
162086290
24880148
PubChem CID
16217197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.722662  H Acceptors
H Donor LogD (pH = 5.5) 2.3374414 
LogD (pH = 7.4) 2.3176243  Log P 2.3377 
Molar Refractivity 46.5557 cm3 Polarizability 19.432951 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
102-107 °C(lit.) expand Show data source
Storage Warning
Irritant 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 - 564052 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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