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16650-55-8 molecular structure
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4-bromonaphthalene-1-carboxylic acid

ChemBase ID: 87807
Molecular Formular: C11H7BrO2
Molecular Mass: 251.07608
Monoisotopic Mass: 249.96294146
SMILES and InChIs

SMILES:
O=C(c1ccc(c2ccccc12)Br)O
Canonical SMILES:
OC(=O)c1ccc(c2c1cccc2)Br
InChI:
InChI=1S/C11H7BrO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)
InChIKey:
FIJIPZQZVLCOMB-UHFFFAOYSA-N

Cite this record

CBID:87807 http://www.chembase.cn/molecule-87807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromonaphthalene-1-carboxylic acid
IUPAC Traditional name
4-bromonaphthalene-1-carboxylic acid
Synonyms
4-Bromonaphthalene-1-carboxylic acid
4-Bromo-1-naphthoic acid 98%
CAS Number
16650-55-8
MDL Number
MFCD00094221
PubChem SID
162074847
PubChem CID
282591

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR3541 external link Add to cart Please log in.
Data Source Data ID
PubChem 282591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.600707  H Acceptors
H Donor LogD (pH = 5.5) 1.4943823 
LogD (pH = 7.4) 0.046265416  Log P 3.389058 
Molar Refractivity 57.3872 cm3 Polarizability 22.88218 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
198-200°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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