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1779-10-8 molecular structure
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4,7-dibromo-3-hydroxynaphthalene-2-carboxylic acid

ChemBase ID: 10004
Molecular Formular: C11H6Br2O3
Molecular Mass: 345.97154
Monoisotopic Mass: 343.86836805
SMILES and InChIs

SMILES:
c1(Br)c2c(cc(c1O)C(=O)O)cc(cc2)Br
Canonical SMILES:
Brc1ccc2c(c1)cc(c(c2Br)O)C(=O)O
InChI:
InChI=1S/C11H6Br2O3/c12-6-1-2-7-5(3-6)4-8(11(15)16)10(14)9(7)13/h1-4,14H,(H,15,16)
InChIKey:
WNMKUIQCIRAXBN-UHFFFAOYSA-N

Cite this record

CBID:10004 http://www.chembase.cn/molecule-10004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,7-dibromo-3-hydroxynaphthalene-2-carboxylic acid
IUPAC Traditional name
4,7-dibromo-3-hydroxynaphthalene-2-carboxylic acid
Synonyms
4,7-Dibromo-3-hydroxy-2-naphthoic acid
1,6-Dibromo-2-hydroxynaphthalene-3-carboxylic acid 97%
1,6-Dibromo-2-hydroxynaphthalene-3-carboxylic acid
1,6-Dibromo-2-naphthol-3-carboxylic acid
1,6-Dibromo-2-hydroxynaphthalene-3-carboxylic acid
4,7-Dibromo-3-hydroxy-2-naphthoic acid
1,6-二溴-2-羟基萘-3-羧酸
CAS Number
1779-10-8
EC Number
217-214-7
MDL Number
MFCD00046367
Beilstein Number
2378969
PubChem SID
160973311
24882947
PubChem CID
74502

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5490541  H Acceptors
H Donor LogD (pH = 5.5) 1.6545358 
LogD (pH = 7.4) 0.9946345  Log P 4.5042453 
Molar Refractivity 66.9909 cm3 Polarizability 26.556597 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
249-253°C expand Show data source
251-253°C expand Show data source
251-255 °C(lit.) expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
(Br)2C10H4(OH)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638528 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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