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771-16-4 molecular structure
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(1S,2S)-1,2-dihydronaphthalene-1,2-diol

ChemBase ID: 142636
Molecular Formular: C10H10O2
Molecular Mass: 162.1852
Monoisotopic Mass: 162.06807956
SMILES and InChIs

SMILES:
c1ccc2c(c1)C=C[C@@H]([C@H]2O)O
Canonical SMILES:
O[C@H]1C=Cc2c([C@@H]1O)cccc2
InChI:
InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1
InChIKey:
QPUHWUSUBHNZCG-UWVGGRQHSA-N

Cite this record

CBID:142636 http://www.chembase.cn/molecule-142636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-1,2-dihydronaphthalene-1,2-diol
IUPAC Traditional name
(1S,2S)-1,2-dihydronaphthalene-1,2-diol
Synonyms
(1S-trans)-1,2-Dihydro-1,2-dihydroxynaphthalene
(1S,2S)-trans-1,2-Dihydro-1,2-naphthalenediol
(1R,2R)-rel-1,2-Dihydro-1,2-naphthalenediol
trans-1,2-Naphthalenedihydrodiol
rac trans-1,2-Dihydroxy-1,2-dihydronaphthalene
(1S-反)-1,2-二氢-1,2-二羟基萘
(1S,2S)-反-1,2-二氢-1,2-萘二醇
CAS Number
771-16-4
13011-97-7
MDL Number
MFCD15143657
Beilstein Number
1909467
PubChem SID
162236862
PubChem CID
114831

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 114831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.200536  H Acceptors
H Donor LogD (pH = 5.5) 0.99647117 
LogD (pH = 7.4) 0.99647045  Log P 0.99647117 
Molar Refractivity 47.3798 cm3 Polarizability 18.027025 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White to Gray Solid expand Show data source
Melting Point
95-98°C (65°C transition) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
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 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.0% (HPLC) expand Show data source
Optical Purity
enantiomeric excess: ≥97.0% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H10O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 713937 external link
Packaging
250 mg in glass bottle
Toronto Research Chemicals - D452735 external link
Naphthalene metabolite

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sun, Y., et al.: Arch. Toxicol., 80, 280 (2006)
  • • Cho, T., et al.: Drug Metab. Drug Interact., 22, 235 (2006)
  • • Iwamoto, N., et al.: J. Biol. Chem., 282, 33396 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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