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7216-18-4

Basic Information
CAS No.: 7216-18-4
Name: 1,2-Trimethylenedioxybenzene
Article Data: 20
Molecular Structure:
Molecular Structure of 7216-18-4 (1,2-Trimethylenedioxybenzene)
Formula: C9H10O2
Molecular Weight: 150.177
Synonyms: 1,2-Trimethylenedioxybenzene;3,4-Dihydro-2H-1,5-benzodioxepin;Pyrocatechol trimethylene ether;
Density: 1.103 g/cm3
Melting Point: 14-15℃
Boiling Point: 221.011 °C at 760 mmHg
Flash Point: 91.549 °C
Solubility: Slightly soluble in water.
PSA: 18.46000
LogP: 1.84790
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Specification

This chemical is called 2H-1,5-Benzodioxepin, 3,4-dihydro-, and its systematic name is 3,4-Dihydro-2H-1,5-benzodioxepine. With the molecular formula of C9H10O2, its molecular weight is 150.17. The CAS registry number of this chemical is 7216-18-4. Additionally, it should be stored in the cool and dry place.

Other characteristics of the 2H-1,5-Benzodioxepin, 3,4-dihydro- can be summarised as followings: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.163; (4)ACD/LogD (pH 7.4): 2.163; (5)ACD/BCF (pH 5.5): 25.949; (6)ACD/BCF (pH 7.4): 25.949; (7)ACD/KOC (pH 5.5): 357.966; (8)ACD/KOC (pH 7.4): 357.966; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 41.638 cm3; (15)Molar Volume: 136.088 cm3; (16)Polarizability: 16.506×10-24cm3; (17)Surface Tension: 40.222 dyne/cm; (18)Density: 1.103 g/cm3; (19)Flash Point: 91.549 °C; (20)Enthalpy of Vaporization: 43.883 kJ/mol; (21)Boiling Point: 221.011 °C at 760 mmHg; (22)Vapour Pressure: 0.163 mmHg at 25°C.  

You can still convert the following datas into molecular structure: 
1.SMILES: c1ccc2c(c1)OCCCO2
2.InChI: InChI=1/C9H10O2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5H,3,6-7H2
3.InChIKey: CBXMULHQEVXJDI-UHFFFAOYAL

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous > 800mg/kg (800mg/kg)   Pharmaceutical Chemistry Journal Vol. 21, Pg. 341, 1987.