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27914-54-1

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Basic Information
CAS No.: 27914-54-1
Name: 4-METHOXY-D3-BENZOIC ACID
Article Data: 6
Molecular Structure:
Molecular Structure of 27914-54-1 (4-METHOXY-D3-BENZOIC ACID)
Formula: C8H5D3O3
Molecular Weight: 155.17
Synonyms: p-Anisic-a,a,a-d3 acid (8CI);4-(Trideuteromethoxy)benzoic acid;
Density: 1.231 g/cm3
Boiling Point: 278.3 °C at 760 mmHg
Flash Point: 115.5 °C
PSA: 46.53000
LogP: 1.39340
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Specification

The systematic name of 4-Methoxy-D3-benzoic acid is 4-[(2H3)methyloxy]benzoic acid. With the CAS registry number 27914-54-1, it is also named as Benzoic acid,4-(methoxy-d3)- (9CI). The product's molecular formula is C8H5D3O3 and its molecular weight is 155.17. 

The other characteristics of 4-Methoxy-D3-benzoic acid can be summarized as: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/BCF (pH 5.5): 1.57; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 23.97; (7)ACD/KOC (pH 7.4): 1; (8)H bond acceptors: 3; (9)H bond donors: 1; (10)Freely Rotating Bonds: 2; (11)Polar Surface Area: 46.53 Å2; (12)Index of Refraction: 1.545; (13)Molar Refractivity: 39.86 cm3; (14)Molar Volume: 125.9 cm3; (15)Polarizability: 15.8×10-24cm3; (16)Surface Tension: 44.9 dyne/cm; (17)Density: 1.231 g/cm3; (18)Flash Point: 115.5 °C; (19)Enthalpy of Vaporization: 54.6 kJ/mol; (20)Boiling Point: 278.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00206 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[2H]C([2H])([2H])Oc1ccc(cc1)C(O)=O
(2)InChI:InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/i1D3
(3)InChIKey:ZEYHEAKUIGZSGI-FIBGUPNXEX
(4)Std. InChI:InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/i1D3
(5)Std. InChIKey:ZEYHEAKUIGZSGI-FIBGUPNXSA-N