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97781-16-3

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Basic Information
CAS No.: 97781-16-3
Name: 2-ACETOXYBENZOIC-3,4,5,6-D4 ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 97781-16-3 (2-ACETOXYBENZOIC-3,4,5,6-D4 ACID)
Formula: C9H4D4O4
Molecular Weight: 184.128
Synonyms: 2-Acetoxy-3,4,5,6-tetradeuterio-benzoic acid;
Density: 1.319 g/cm3
Melting Point: 131-133 °C
Boiling Point: 321.39 °C at 760 mmHg
Flash Point: 131.156 °C
PSA: 63.60000
LogP: 1.31010
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Specification

The CAS registry number of Benzoic-2,3,4,5-d4acid, 6-(acetyloxy)- (9CI) is 97781-16-3. The systematic name is 2-acetoxy-3,4,5,6-tetradeuterio-benzoic acid. In addition, the molecular formula is C9H4D4O4 and the molecular weight is 184.18. It is a kind of off-white solid and belongs to the classes of Aromatics; Intermediates & Fine Chemicals; Isotope Labeled Compounds; Pharmaceuticals. What's more, it should be stored in a cool and dry place.

Physical properties about Benzoic-2,3,4,5-d4acid, 6-(acetyloxy)- (9CI) are: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.402; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 63.6 Å2; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 44.524 cm3; (13)Molar Volume: 139.592 cm3; (14)Polarizability: 17.651 ×10-24cm3; (15)Surface Tension: 49.852 dyne/cm; (16)Density: 1.319 g/cm3; (17)Flash Point: 131.156 °C; (18)Enthalpy of Vaporization: 59.451 kJ/mol; (19)Boiling Point: 321.39 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c1c(c(c(c(c1[2H])C(=O)O)OC(=O)C)[2H])[2H]
(2)InChI: InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/i2D,3D,4D,5D
(3)InChIKey: BSYNRYMUTXBXSQ-QFFDRWTDEG