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156487-13-7 molecular structure
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(4-butoxy-3-fluorophenyl)boronic acid

ChemBase ID: 145043
Molecular Formular: C10H14BFO3
Molecular Mass: 212.0257632
Monoisotopic Mass: 212.10200293
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)F)OCCCC)(O)O
Canonical SMILES:
CCCCOc1ccc(cc1F)B(O)O
InChI:
InChI=1S/C10H14BFO3/c1-2-3-6-15-10-5-4-8(11(13)14)7-9(10)12/h4-5,7,13-14H,2-3,6H2,1H3
InChIKey:
JVHCUZXLXOUYHX-UHFFFAOYSA-N

Cite this record

CBID:145043 http://www.chembase.cn/molecule-145043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-butoxy-3-fluorophenyl)boronic acid
IUPAC Traditional name
4-butoxy-3-fluorophenylboronic acid
Synonyms
4-Butoxy-3-fluorophenylboronic acid
4-BUTOXY-3-FLUOROPHENYLBORONIC ACID
4-丁氧基-3-氟苯基硼酸
CAS Number
156487-13-7
MDL Number
MFCD06411286
PubChem SID
24880150
162239253
PubChem CID
16217199

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217199 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.722654  H Acceptors
H Donor LogD (pH = 5.5) 2.7337413 
LogD (pH = 7.4) 2.713924  Log P 2.734 
Molar Refractivity 51.1567 cm3 Polarizability 21.26271 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
91-96 °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
Linear Formula
H3C(CH2)3OC6H3(F)B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 564079 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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