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Name |
Benzoic-2,3,5,6-d4acid, 4-amino-, ethyl ester (9CI) |
EINECS | N/A |
CAS No. | 342611-08-9 | Density | 1.158 g/cm3 |
PSA | 52.32000 | LogP | 2.02670 |
Solubility | N/A | Melting Point |
85-87 °C |
Formula | C9H7D4NO2 | Boiling Point | 310.731 °C at 760 mmHg |
Molecular Weight | 169.21 | Flash Point | 164.199 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
ETHYL 4-AMINOBENZOATE-2,3,5,6-D4;Benzocaine-D4;4-Aminobenzoic-2,3,5,6-d4 Acid Ethyl Ester;Benzocaine-d4 (See B202970 for Unlabelled);(p-(Ethoxycarbonyl)(phenyl-d4)Mine;4-(Ethoxycarbonyl)(phenyl-d4)aMine;4-(Ethoxycarbonyl)aniline-d4;4-AMinobenzoic Acid-d4 Ethyl Ester |
This chemical is called Benzoic-2,3,5,6-d4acid, 4-amino-, ethyl ester (9CI), and its systematic name is Ethyl 4-amino-2,3,5,6-tetradeuterio-benzoate. With the molecular formula of C9H7D4NO2, its molecular weight is 169.21. The CAS registry number of this chemical is 342611-08-9. Additionally, its product categories are Amines; Aromatics; Isotope Labeled Compounds.
Other characteristics of Benzoic-2,3,5,6-d4acid, 4-amino-, ethyl ester (9CI) can be summarised as followings: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.835; (4)ACD/LogD (pH 7.4): 1.835; (5)ACD/BCF (pH 5.5): 14.598; (6)ACD/BCF (pH 7.4): 14.613; (7)ACD/KOC (pH 5.5): 237.079; (8)ACD/KOC (pH 7.4): 237.319; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.32 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 46.895 cm3; (15)Molar Volume: 146.113 cm3; (16)Polarizability: 18.591×10-24cm3; (17)Surface Tension: 44.671 dyne/cm; (18)Density: 1.158 g/cm3; (19)Flash Point: 164.199 °C; (20)Enthalpy of Vaporization: 55.159 kJ/mol; (21)Boiling Point: 310.731 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: [2H]c1c(c(c(c(c1C(=O)OCC)[2H])[2H])N)[2H]
2.InChI: InChI=1/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3/i3D,4D,5D,6D
3.InChIKey: BLFLLBZGZJTVJG-LNFUJOGGEV
4.Std. InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3/i3D,4D,5D,6D
5.Std. InChIKey: BLFLLBZGZJTVJG-LNFUJOGGSA-N