2-Chlorotoluene-D7 supplier | CasNO.84344-05-8

Name
2-CHLOROTOLUENE-D7
EINECS
CAS No. 84344-05-8
Article Data1
CAS DataBase
Density 1.136 g/cm³
Solubility
Melting Point
Formula C₇ClD₇
Boiling Point 156.189 °C at 760 mmHg
Molecular Weight 133.53
Flash Point 47.222 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Chlorotoluene-D7;
PSA 0.00000
LogP 2.64840

2-Chlorotoluene-D7 Specification

The systematic name of 2-Chlorotoluene-D7 is 1-Chloro-2-(²H₃)methyl(²H₄)benzene. With the CAS registry number 84344-05-8, it is also named as Benzene-1,2,3,4-d₄,5-chloro-6-(methyl-d₃)- (9CI). In addition, its molecular formula is C₇ClD₇ and its molecular weight is 133.63.

The other characteristics of 2-Chlorotoluene-D7 can be summarized as: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.358; (4)ACD/LogD (pH 7.4): 3.358; (5)ACD/BCF (pH 5.5): 210.064; (6)ACD/BCF (pH 7.4): 210.064; (7)ACD/KOC (pH 5.5): 1599.361; (8)ACD/KOC (pH 7.4): 1599.361; (9)H bond acceptors: 0; (10)H bond donors: 0; (11)Freely Rotating Bonds: 0 ; (12)Index of Refraction: 1.524; (13)Molar Refractivity: 35.973 cm³; (14)Molar Volume: 117.659 cm³; (15)Polarizability: 14.261×10^-24cm³; (16)Surface Tension: 32.435 dyne/cm; (17)Density: 1.136 g/cm³; (18)Flash Point: 47.222 °C; (19)Enthalpy of Vaporization: 37.673 kJ/mol; (20)Boiling Point: 156.189 °C at 760 mmHg; (21)Vapour Pressure: 3.77 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[2H]c1c(c(c(c(c1[2H])C([2H])([2H])[2H])Cl)[2H])[2H]
(2)InChI:InChI=1/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3/i1D3,2D,3D,4D,5D
(3)InChIKey:IBSQPLPBRSHTTG-AAYPNNLAEY
(4)Std. InChI:InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3/i1D3,2D,3D,4D,5D
(5)Std. InChIKey:IBSQPLPBRSHTTG-AAYPNNLASA-N

Product Name

2-CHLOROTOLUENE-D7

2-Chlorotoluene-D7 Specification

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