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352534-88-4 molecular structure
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(2-butoxy-5-chlorophenyl)boronic acid

ChemBase ID: 135820
Molecular Formular: C10H14BClO3
Molecular Mass: 228.48036
Monoisotopic Mass: 228.07245239
SMILES and InChIs

SMILES:
B(c1cc(ccc1OCCCC)Cl)(O)O
Canonical SMILES:
CCCCOc1ccc(cc1B(O)O)Cl
InChI:
InChI=1S/C10H14BClO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7,13-14H,2-3,6H2,1H3
InChIKey:
GGIBHUXEZCJVCZ-UHFFFAOYSA-N

Cite this record

CBID:135820 http://www.chembase.cn/molecule-135820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-butoxy-5-chlorophenyl)boronic acid
IUPAC Traditional name
2-butoxy-5-chlorophenylboronic acid
Synonyms
2-Butoxy-5-chlorophenylboronic acid
2-丁氧基-5-氯苯基硼酸
CAS Number
352534-88-4
MDL Number
MFCD08276746
PubChem SID
24878616
162230091
PubChem CID
16217054

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
542563 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217054 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.310774  H Acceptors
H Donor LogD (pH = 5.5) 3.1118326 
LogD (pH = 7.4) 3.0624454  Log P 3.1125 
Molar Refractivity 55.7451 cm3 Polarizability 23.451283 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
93-98 °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)
C10H14BClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 542563 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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