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119707-74-3 molecular structure
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3-bromo-1-(3-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol

ChemBase ID: 142008
Molecular Formular: C20H12Br2O2
Molecular Mass: 444.11608
Monoisotopic Mass: 441.92040362
SMILES and InChIs

SMILES:
c1ccc2c(c1)cc(c(c2c1c2ccccc2cc(c1O)Br)O)Br
Canonical SMILES:
Brc1cc2ccccc2c(c1O)c1c(O)c(Br)cc2c1cccc2
InChI:
InChI=1S/C20H12Br2O2/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h1-10,23-24H
InChIKey:
BRTBEAXHUYEXSY-UHFFFAOYSA-N

Cite this record

CBID:142008 http://www.chembase.cn/molecule-142008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1-(3-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
IUPAC Traditional name
3-bromo-1-(3-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
Synonyms
(S)-3,3′-Dibromo-1,1′-Binaphthalene-2,2′-diol
(S)-3,3′-Dibromo-1,1′-bi-2-naphthol
(S)-3,3′-Dibromo-BINOL
(S)-Dibromo-1,1′-Bi-2,2′-naphthol
(S)-Dibromo-1,1′-Binaphthalene-2,2′-diol
(S)-Dibromo-BINOL
(S)-Dibromo-1,1-Binaphthol
(S)-Dibromo-bi-2-naphthol
(S)-(-)-3,3′-Dibromo-1,1′-bi-2-naphthol
(R)-3,3′-Dibromo-1,1′-bi-2-naphthol
(R)-3,3′-Dibromo-[1,1′-Binaphthalene]-2,2′-diol
(R)-Dibromo-1,1′-Bi-2,2′-naphthol
(R)-Dibromo-1,1′-Binaphthalene-2,2′-diol
(R)-Dibromo-BINOL
(R)-Dibromo-1,1-Binaphthol
(R)-Dibromo-bi-2-naphthol
(R)-(+)-3,3′-Dibromo-1,1′-bi-2-naphthol
(S)-(-)-3,3′-二溴-1,1′-二-2-萘醇
(R)-(+)-3,3′-二溴-1,1′-二-2-萘醇
CAS Number
119707-74-3
111795-43-8
MDL Number
MFCD03093629
PubChem SID
162236240
24881599
24881603
PubChem CID
10765693

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10765693 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.114798  H Acceptors
H Donor LogD (pH = 5.5) 6.519426 
LogD (pH = 7.4) 5.9989076  Log P 6.5297995 
Molar Refractivity 103.302 cm3 Polarizability 42.82246 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
256-260 °C 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
GHS Pictograms
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H410 expand Show data source
GHS Precautionary statements
P273-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C20H12Br2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 595721 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Sigma Aldrich - 595837 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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