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35697-16-6

Basic Information
CAS No.: 35697-16-6
Name: cis-5,6,7,8-tetrahydronaphthalene-1,6,7-triol
Article Data: 7
Molecular Structure:
Molecular Structure of 35697-16-6 (cis-5,6,7,8-tetrahydronaphthalene-1,6,7-triol)
Formula: C10H12O3
Molecular Weight: 180.203
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;
EINECS: 252-682-6
Density: 1.4 g/cm3
Melting Point: 188-188.5 °C(Solv: ethanol (64-17-5))
Boiling Point: 363.8 °C at 760 mmHg
Flash Point: 183.4 °C
PSA: 60.69000
LogP: 0.21260
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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