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Phen-2,4,6-d3-ol

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Name

Phen-2,4,6-d3-ol

EINECS N/A
CAS No. 7329-50-2 Density 1.105 g/cm3
PSA 20.23000 LogP 1.39220
Solubility N/A Melting Point 40-42 °C(lit.)
Formula C6H3D3O Boiling Point 181.8 °C at 760 mmHg
Molecular Weight 97.0892 Flash Point 72.5 °C
Transport Information UN 1671 6.1/PG 2 Appearance N/A
Safety 24/25-26-28-36/37/39-45 Risk Codes 23/24/25-34-48/20/21/22-68
Molecular Structure Molecular Structure of 7329-50-2 (PHENOL-2,4,6-D3,OD) Hazard Symbols ToxicT; CorrosiveC
Synonyms

Phenol-2,4,6-d3;phenol-2,4,6-d3;

Article Data 9

Phen-2,4,6-d3-ol Specification

The Phen-2,4,6-d3-ol, with the CAS registry number 7329-50-2, has the systematic name of 2,4,6-trideuteriophenol. It belongs to the following product categories: Alphabetical Listings; P; Stable Isotopes. And the molecular formula of the chemical is C6H3D3O.

The characteristics of Phen-2,4,6-d3-ol are as followings: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.48; (5)#H bond acceptors: 1; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 20.23 Å2; (9)Index of Refraction: 1.553; (10)Molar Refractivity: 28.13 cm3; (11)Molar Volume: 87.8 cm3; (12)Polarizability: 11.15×10-24cm3; (13)Surface Tension: 40.9 dyne/cm; (14)Density: 1.105 g/cm3; (15)Flash Point: 72.5 °C; (16)Enthalpy of Vaporization: 43.52 kJ/mol; (17)Boiling Point: 181.8 °C at 760 mmHg; (18)Vapour Pressure: 0.614 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It is toxic by inhalation, in contact with skin and if swallowed. And there's possible risk of irreversible effects. What's more, it may cause burns. Therefore, you had better take the following instructions: Avoid contact with skin and eyes; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]c1cc([2H])c(O)c([2H])c1
(2)InChI: InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1D,4D,5D
(3)InChIKey: ISWSIDIOOBJBQZ-NHPOFCFZEI

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