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849062-10-8 molecular structure
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{2-[(5,6,7,8-tetrahydronaphthalen-1-yloxy)methyl]phenyl}boronic acid

ChemBase ID: 142936
Molecular Formular: C17H19BO3
Molecular Mass: 282.14196
Monoisotopic Mass: 282.14272487
SMILES and InChIs

SMILES:
B(c1ccccc1COc1cccc2c1CCCC2)(O)O
Canonical SMILES:
OB(c1ccccc1COc1cccc2c1CCCC2)O
InChI:
InChI=1S/C17H19BO3/c19-18(20)16-10-4-2-7-14(16)12-21-17-11-5-8-13-6-1-3-9-15(13)17/h2,4-5,7-8,10-11,19-20H,1,3,6,9,12H2
InChIKey:
KTXSKKVFEAGKEZ-UHFFFAOYSA-N

Cite this record

CBID:142936 http://www.chembase.cn/molecule-142936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[(5,6,7,8-tetrahydronaphthalen-1-yloxy)methyl]phenyl}boronic acid
IUPAC Traditional name
2-[(5,6,7,8-tetrahydronaphthalen-1-yloxy)methyl]phenylboronic acid
Synonyms
2-[(1′,2′,3′,4′-Tetrahydro-5-naphthyloxy)methyl]phenylboronic acid
2-[(1′,2′,3′,4′-四氢-5-萘氧基)甲基]苯硼酸
CAS Number
849062-10-8
MDL Number
MFCD07369757
PubChem SID
162237162
24883868
PubChem CID
16217919

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
652229 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217919 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.62453  H Acceptors
H Donor LogD (pH = 5.5) 4.386376 
LogD (pH = 7.4) 4.3616786  Log P 4.3867 
Molar Refractivity 79.1615 cm3 Polarizability 32.131382 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
181-193 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H413 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C17H19BO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 652229 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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