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480438-56-0 molecular structure
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[3-chloro-4-(propan-2-yloxy)phenyl]boronic acid

ChemBase ID: 145045
Molecular Formular: C9H12BClO3
Molecular Mass: 214.45378
Monoisotopic Mass: 214.05680232
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)Cl)OC(C)C)(O)O
Canonical SMILES:
CC(Oc1ccc(cc1Cl)B(O)O)C
InChI:
InChI=1S/C9H12BClO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6,12-13H,1-2H3
InChIKey:
PJBWTULFEPFOEB-UHFFFAOYSA-N

Cite this record

CBID:145045 http://www.chembase.cn/molecule-145045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-chloro-4-(propan-2-yloxy)phenyl]boronic acid
IUPAC Traditional name
3-chloro-4-isopropoxyphenylboronic acid
Synonyms
3-Chloro-4-(1-methylethyl)oxyphenylboronic acid
3-Chloro-4-isopropoxybenzeneboronic acid
3-Chloro-4-isopropoxyphenylboronic acid
3-CHLORO-4-ISOPROPOXYPHENYLBORONIC ACID
3-氯-4-异丙氧基苯基硼酸
CAS Number
480438-56-0
MDL Number
MFCD04974065
PubChem SID
24880179
162239255
PubChem CID
3382467

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3382467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.785231  H Acceptors
H Donor LogD (pH = 5.5) 2.6604762 
LogD (pH = 7.4) 2.6432648  Log P 2.6607 
Molar Refractivity 51.0389 cm3 Polarizability 21.64063 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
140-145 °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
ClC6HOCH(CH3)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 564443 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of alkyl- and aryl quinones via silver nitrate-catalyzed coupling with quinones1
• Rhodium-catalyzed asymmetric arylation of alkenylheterocycles2
• Stereoselective and regioselective rhodium-catalyzed carbometalation of ynamides3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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