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1256355-32-4 molecular structure
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(4-amino-3-fluorophenyl)boronic acid hydrochloride

ChemBase ID: 143282
Molecular Formular: C6H8BClFNO2
Molecular Mass: 191.3956232
Monoisotopic Mass: 191.0320648
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)F)N)(O)O.Cl
Canonical SMILES:
OB(c1ccc(c(c1)F)N)O.Cl
InChI:
InChI=1S/C6H7BFNO2.ClH/c8-5-3-4(7(10)11)1-2-6(5)9;/h1-3,10-11H,9H2;1H
InChIKey:
NXCNVCKJELIVDM-UHFFFAOYSA-N

Cite this record

CBID:143282 http://www.chembase.cn/molecule-143282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-amino-3-fluorophenyl)boronic acid hydrochloride
IUPAC Traditional name
4-amino-3-fluorophenylboronic acid hydrochloride
Synonyms
4-Amino-3-fluorophenylboronic acid hydrochloride
4-氨基-3-氟苯硼酸 盐酸盐
CAS Number
1256355-32-4
MDL Number
MFCD11867880
PubChem SID
162237503
PubChem CID
46738020

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
719382 external link Add to cart Please log in.
Data Source Data ID
PubChem 46738020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.939262  H Acceptors
H Donor LogD (pH = 5.5) 0.9959193 
LogD (pH = 7.4) 0.98379767  Log P 0.9961 
Molar Refractivity 35.5203 cm3 Polarizability 14.395858 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-160 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C6H8BClFNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 719382 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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