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39648-74-3 molecular structure
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1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol

ChemBase ID: 139648
Molecular Formular: C20H22O2
Molecular Mass: 294.38748
Monoisotopic Mass: 294.16197994
SMILES and InChIs

SMILES:
c1cc(c(c2c1CCCC2)c1c(ccc2c1CCCC2)O)O
Canonical SMILES:
Oc1ccc2c(c1c1c(O)ccc3c1CCCC3)CCCC2
InChI:
InChI=1S/C20H22O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h9-12,21-22H,1-8H2
InChIKey:
UTXIFKBYNJRJPH-UHFFFAOYSA-N

Cite this record

CBID:139648 http://www.chembase.cn/molecule-139648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
IUPAC Traditional name
1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
Synonyms
(S)-(-)-5,5′,6,6′,7,7′,8,8′-Octahydro-1,1′-bi-2-naphthol
(R)-(+)-5,5′,6,6′,7,7′,8,8′-Octahydro-1,1′-2-naphthol
5,5′,6,6′,7,7′,8,8′-Octahydro-1,1′-bi-2-naphthol
(R)-5,5',6,6',7,7',8,8'-Octahydro[1,1'-binaphthalene]-2,2'-diol
(S)-(-)-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-联-2-萘酚
(R)-(+)-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-2-萘酚
5,5′,6,6′,7,7′,8,8′-八氢-1,1′-联-2-萘酚
CAS Number
39648-74-3
65355-14-8
65355-00-2
MDL Number
MFCD02093485
PubChem SID
162233896
24878480
24878479
24880524
24882433
PubChem CID
3694111

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.598488  H Acceptors
H Donor LogD (pH = 5.5) 5.9178147 
LogD (pH = 7.4) 5.9151216  Log P 5.917849 
Molar Refractivity 90.1204 cm3 Polarizability 35.501812 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
138-142 °C(lit.) expand Show data source
160-166 °C(lit.) expand Show data source
165-169 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +73°, c = 1 in THF expand Show data source
[α]20/D +75°, c = 1 in THF expand Show data source
[α]20/D -75°, c = 1 in THF expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
36-50/53 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
26-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H319-H410 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P273-P305 + P351 + P338-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Optical Purity
ee: 99% (HPLC) expand Show data source
Linear Formula
(C10H10OH)2 expand Show data source
Empirical Formula (Hill Notation)
C20H22O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 540560 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 540579 external link
Packaging
1 g in glass bottle
100 mg in glass bottle
Sigma Aldrich - 631671 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 569917 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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