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74495-70-8

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Basic Information
CAS No.: 74495-70-8
Name: (+/-)-VANILMANDELIC-D3 ACID
Molecular Structure:
Molecular Structure of 74495-70-8 ((+/-)-VANILMANDELIC-D3 ACID)
Formula: C9H7D3O5
Molecular Weight: 201.152
Synonyms: 4-Hydroxy-3-(methoxy-D3)mandelic acid;
Density: 1.463 g/cm3
Melting Point: 127-1290 °C
Boiling Point: 421.328 °C at 760 mmHg
Flash Point: 173.698 °C
Appearance: Off-White Solid
PSA: 86.99000
LogP: 0.51880
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Specification

The cas register number of 4-Hydroxy-3-(methoxy-D3)mandelic acid is 74495-70-8. It also can be called as Benzeneacetic acid, a,4-dihydroxy-3-(methoxy-d3)-(9CI) and the Systematic name about this chemical is 2-hydroxy-2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]acetic acid. It belongs to the following product categories, such as Aromatics, Isotope Labeled Compounds and so on.

Physical properties about 4-Hydroxy-3-(methoxy-D3)mandelic acid are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 5; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 86.99Å2; (9)Index of Refraction: 1.606; (10)Molar Refractivity: 47.465 cm3; (11)Molar Volume: 137.563 cm3; (12)Polarizability: 18.816x10-24cm3; (13)Surface Tension: 66.438 dyne/cm; (14)Enthalpy of Vaporization: 71.196 kJ/mol.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])Oc1cc(ccc1O)C(C(=O)O)O
(2)InChI: InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/i1D3
(3)InChIKey: CGQCWMIAEPEHNQ-FIBGUPNXEV
(4)Std. InChI: InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/i1D3
(5)Std. InChIKey: CGQCWMIAEPEHNQ-FIBGUPNXSA-N