Home > Compound List > Compound details
1072951-65-5 molecular structure
click picture or here to close

(2-{[(4-chloronaphthalen-1-yl)oxy]methyl}phenyl)boronic acid

ChemBase ID: 140205
Molecular Formular: C17H14BClO3
Molecular Mass: 312.55526
Monoisotopic Mass: 312.07245239
SMILES and InChIs

SMILES:
B(c1ccccc1COc1ccc(c2c1cccc2)Cl)(O)O
Canonical SMILES:
OB(c1ccccc1COc1ccc(c2c1cccc2)Cl)O
InChI:
InChI=1S/C17H14BClO3/c19-16-9-10-17(14-7-3-2-6-13(14)16)22-11-12-5-1-4-8-15(12)18(20)21/h1-10,20-21H,11H2
InChIKey:
IAOBABROWUQOMY-UHFFFAOYSA-N

Cite this record

CBID:140205 http://www.chembase.cn/molecule-140205.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{[(4-chloronaphthalen-1-yl)oxy]methyl}phenyl)boronic acid
IUPAC Traditional name
2-{[(4-chloronaphthalen-1-yl)oxy]methyl}phenylboronic acid
Synonyms
2-[(4′-Chloro-1-naphthyloxy)methyl]phenylboronic acid
2-[(4′-氯-1-萘氧基)甲基]苯硼酸
CAS Number
1072951-65-5
MDL Number
MFCD08705266
PubChem SID
162234449
24884567
PubChem CID
16218137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
662054 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.624529  H Acceptors
H Donor LogD (pH = 5.5) 4.6835756 
LogD (pH = 7.4) 4.6588783  Log P 4.6839 
Molar Refractivity 82.9343 cm3 Polarizability 35.02544 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
215 °C (dec.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Hazard statements
H413 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C17H14BClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 662054 external link
General description
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle