(1R, 2S)-cis 1,2 dihydroxy-1,2-dihydronaphthalene
Basic information
- CAS
51268-88-3- Standard SMILES
O[C@@H]1c2ccccc2C=C[C@@H]1O- InChIKey
QPUHWUSUBHNZCG-VHSXEESVSA-N- Molecular formula
- C10H10O2
- Average molar mass
- 162.18 g/mol
- Monoisotopic mass
- 162.06807956
Overview
(1R,2S)-1,2-dihydronaphthalene-1,2-diol is the cis-1,2-dihydronaphthalene-1,2-diol with a (1R,2S)-configuration. It is an enantiomer of a (1S,2R)-1,2-dihydronaphthalene-1,2-diol.
Names & identifiers
- Preferred name
- (1R, 2S)-cis 1,2 dihydroxy-1,2-dihydronaphthalene
- IUPAC
- (1R,2S)-1,2-dihydronaphthalene-1,2-diol
- English name
- (+)-cis-1(R),2(S)-1,2-Dihydroxy-1,2-dihydronaphthalene
- Molecular formula
- C10H10O2
- Molecular weight
- 162.19
Names & synonyms
(1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENERefChem:393128(1R,2S)-1,2-Dihydronaphthalene-1,2-diol51268-88-3cis-1,2-Dihydronaphthalene-1,2-diolNaphthalene dihydrodiolE8MH7SV5YMcis naphthalene dihydrodiol(+)-(1R,2S)-1,2-Dihydro-1,2-naphthalenediolsyn-1,2-Dihydro-1,2-naphthalenediol(1R,2S)-1,2-Dihydro-1,2-naphthalenediol3,4-dihydronaphthalene-3,4-diol
Show more names
1,2-Dihydro-1β,2β-naphthalenediol(1R)-1,2-Dihydro-1β,2β-naphthalenediol(1R-CIS)-1 2-DIHYDRO-1 2-NAPHTHALENEDIO(1R-cis)-1,2-dihydro-1,2-naphthalenediol(1R,2S)-1,2-Dihydro-1β,2β-naphthalenediolCIS-(1R,2S)-1,2-DIHYDRONAPHTHALENE-1,2-DIOL
31966-70-8(1R,2S)-cis-1,2-Dihydro-1,2-naphthalenediolRel-(1R,2S)-1,2-dihydronaphthalene-1,2-diol(1R,2S)-naphthalene-1,2-dihydrodiol(1R,2S)-1,2-dihydro-1,2-dihyroxynaphthalene1,2-Dihydronaphthalene-1,2-diol, (1R,2S)-1,2-Naphthalenediol, 1,2-dihydro-, (1R,2S)-cis-(1R,2S)-1,2-Dihydro-1,2-dihydroxynaphthalene
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 188
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 121 · 121-127 °C(lit.)
- Boiling point
- 331.4 · 331.4±42.0 °C(Predicted)
- Density
- 1.312 · 1.312±0.06 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- pka
- 13.58 · 13.58±0.40(Predicted)
- FDA UNII
- 8 MH7SV5YM · E8MH7SV5YM
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- safety_code
- 22-24/25
Chemistry & industry
Applications
Uses(-)-(1R,2S)-1,2-Dihydro-1,2-naphthalenediol is a derivative of Naphthalene (N345600), an abundant polycyclic aromatic hydrocarbon that is persistent, bioaccumulative, toxic and found in tobacco smoke and urban air.
Additional notes
DefinitionChEBI: (1R,2S)-1,2-dihydronaphthalene-1,2-diol is the cis-1,2-dihydronaphthalene-1,2-diol with a (1R,2S)-configuration. It is an enantiomer of a (1S,2R)-1,2-dihydronaphthalene-1,2-diol.
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