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35550-94-8

Basic Information
CAS No.: 35550-94-8
Name: 6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-5-OL
Article Data: 1
Molecular Structure:
Molecular Structure of 35550-94-8 (6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-5-OL)
Formula: C11H14O
Molecular Weight: 162.232
Synonyms: (RS)-1-Hydroxybenzosuberan;1-Hydroxy-benzosuberan;6,7,8,9-Tetrahydro-5H-benzocyclohepten-5-ol;5-Hydroxy-6,7,8,9-tetrahydro-5H-benzocycloheptene;6,7,8,9-Tetrahydro-5H-benzocyclohepten-5-ol;5H-Benzocyclohepten-5-ol, 6,7,8,9-tetrahydro-;6,7,8,9-Tetrahydro-5H-benzo[7]annulen-5-ol;
Density: 1.074 g/cm3
Melting Point: 101 °C
Boiling Point: 294.2 °C at 760 mmHg
Flash Point: 108.9 °C
PSA: 20.23000
LogP: 2.44640
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Specification

The 5H-Benzocyclohepten-5-ol,6,7,8,9-tetrahydro- with CAS registry number of 35550-94-8 is also called 5-Hydroxy-6,7,8,9-tetrahydro-5H-benzocycloheptene. The IUPAC name is 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol. In addition, the formula is C11H14O and the molecular weight is 162.23.

Physical properties about 5H-Benzocyclohepten-5-ol,6,7,8,9-tetrahydro- are: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 57.44; (6)ACD/BCF (pH 7.4): 57.44; (7)ACD/KOC (pH 5.5): 632.2; (8)ACD/KOC (pH 7.4): 632.2; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 49.24 cm3; (15)Molar Volume: 150.9 cm3; (16)Polarizability: 19.52 ×10-24cm3; (17)Surface Tension: 40.2 dyne/cm; (18)Density: 1.074 g/cm3; (19)Flash Point: 108.9 °C; (20)Enthalpy of Vaporization: 56.37 kJ/mol; (21)Boiling Point: 294.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000749 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC2c1ccccc1CCCC2
(2)InChI: InChI=1/C11H14O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7,11-12H,2,4,6,8H2
(3)InChIKey: ZBNIQZCMPPVSKL-UHFFFAOYAB

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2500mg/kg (2500mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 36, Pg. 1611, 1971.