-
Name
cis-5,6,7,8-tetrahydronaphthalene-1,6,7-triol
- EINECS 252-682-6
- CAS No. 35697-16-6
- Article Data7
- CAS DataBase
- Density 1.4 g/cm3
- Solubility
- Melting Point 188-188.5 °C(Solv: ethanol (64-17-5))
- Formula C10H12O3
- Boiling Point 363.8 °C at 760 mmHg
- Molecular Weight 180.203
- Flash Point 183.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1,6,7-Naphthalenetriol,5,6,7,8-tetrahydro-, cis-;cis-5,6,7,8-Tetrahydro-1,6,7-naphthalenetriol;5,6,7,8-tetrahydronaphthalene-1,6,7-triol;
- PSA 60.69000
- LogP 0.21260
1,6,7-Naphthalenetriol,5,6,7,8-tetrahydro-, (6R,7S)-rel- Specification
The 1,6,7-Naphthalenetriol,5,6,7,8-tetrahydro-, (6R,7S)-rel-, with the CAS registry number 35697-16-6 and EINECS registry number 252-682-6, has the systematic name of 5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H12O3.
The characteristics of 1,6,7-Naphthalenetriol,5,6,7,8-tetrahydro-, (6R,7S)-rel- are as followings: (1)ACD/LogP: 0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/LogD (pH 7.4): 0.55; (5)ACD/BCF (pH 5.5): 1.55; (6)ACD/BCF (pH 7.4): 1.55; (7)ACD/KOC (pH 5.5): 47.73; (8)ACD/KOC (pH 7.4): 47.67; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 48.1 cm3; (15)Molar Volume: 128.6 cm3; (16)Polarizability: 19.06×10-24cm3; (17)Surface Tension: 62.6 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 183.4 °C; (20)Enthalpy of Vaporization: 64.35 kJ/mol; (21)Boiling Point: 363.8 °C at 760 mmHg; (22)Vapour Pressure: 6.25E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Oc1cccc2c1CC(O)C(O)C2
(2)InChI: InChI=1/C10H12O3/c11-8-3-1-2-6-4-9(12)10(13)5-7(6)8/h1-3,9-13H,4-5H2
(3)InChIKey: AUKZSCHMOAPNEN-UHFFFAOYAE
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