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Phen-2,3,4,6-d4-ol-d,5-(methyl-d3)- (9CI)

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Name

Phen-2,3,4,6-d4-ol-d,5-(methyl-d3)- (9CI)

EINECS N/A
CAS No. 302911-90-6 Density 1.115 g/cm3
PSA 20.23000 LogP 1.70060
Solubility N/A Melting Point 8-10 °C(lit.)
Formula C7D8O Boiling Point 202.3 °C at 760 mmHg
Molecular Weight 116.19 Flash Point 86.1 °C
Transport Information UN 2076 6.1/PG 2 Appearance N/A
Safety 23-26-36/37/39-45 Risk Codes 23/24/25-34
Molecular Structure Molecular Structure of 302911-90-6 (M-CRESOL-D8) Hazard Symbols ToxicT
Synonyms

3-(2H3)Methyl(O-2H5)phenol;phenol-2,3,4,6-d4-d, 5-(methyl-d3)-;3-Methylphenol-d8;M-CRESOL-D8;

 

Phen-2,3,4,6-d4-ol-d,5-(methyl-d3)- (9CI) Specification

The Phen-2,3,4,6-d4-ol-d,5-(methyl-d3)- (9CI), with the CAS registry number 302911-90-6, has the systematic name of 3-(2H3)Methyl(O-2H5)phenol. It should be stored in sealed containers, and should keep dry and cool at the same time. And the molecular formula of the chemical is C7D8O.

The characteristics of Phen-2,3,4,6-d4-ol-d,5-(methyl-d3)- (9CI) are as followings: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 17.62; (6)ACD/BCF (pH 7.4): 17.58; (7)ACD/KOC (pH 5.5): 271.3; (8)ACD/KOC (pH 7.4): 270.74; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 32.95 cm3; (15)Molar Volume: 104.1 cm3; (16)Polarizability: 13.06×10-24cm3; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.115 g/cm3; (19)Flash Point: 86.1 °C; (20)Enthalpy of Vaporization: 45.64 kJ/mol; (21)Boiling Point: 202.3 °C at 760 mmHg; (22)Vapour Pressure: 0.207 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 it may also cause burns. Therefore, you had better take the following instructions: 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; Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); In case of accident or if you feel unwell, seek medical advice immediately (show label where possible). 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]c1c([2H])c([2H])c(c([2H])c1O[2H])C([2H])([2H])[2H]
(2)InChI: InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3/i1D3,2D,3D,4D,5D/hD
(3)InChIKey: RLSSMJSEOOYNOY-IWRLGKISEF

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