Basic information
- Name:
Benzene,1-(methyl-d3)-2-nitro- (9Cl)
- CAS No.:
70786-67-3
- Molecular Structure:
- Formula:
- C7H4D3NO2
- Molecular Weight:
- 140.15
- Density:
- 1.192 g/cm3
- Boiling Point:
- 222 °C at 760 mmHg
- Flash Point:
- 106.1 °C
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Specification
The Benzene,1-(methyl-d3)-2-nitro- (9Cl) has CAS registry number 70786-67-3. This chemical's molecular formula is C7H4D3NO2 and molecular weight is 140.15. What's more, its systematic name is 1-(2H3)methyl-2-nitrobenzene.
Physical properties of Benzene,1-(methyl-d3)-2-nitro- (9Cl) are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 39.85; (6)ACD/BCF (pH 7.4): 39.85; (7)ACD/KOC (pH 5.5): 486.59; (8)ACD/KOC (pH 7.4): 486.59; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 37.62 cm3; (15)Molar Volume: 117.5 cm3; (16)Polarizability: 14.91×10-24cm3; (17)Surface Tension: 42.6 dyne/cm; (18)Density: 1.192 g/cm3; (19)Flash Point: 106.1 °C; (20)Enthalpy of Vaporization: 43.98 kJ/mol; (21)Boiling Point: 222 °C at 760 mmHg; (22)Vapour Pressure: 0.155 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])c1ccccc1[N+]([O-])=O
(2)Std. InChI: InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3/i1D3
(3)Std. InChIKey: PLAZTCDQAHEYBI-FIBGUPNXSA-N
