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| CAS No.: | 168619-25-8 |
|---|---|
| Name: | 3'-AMINO-BIPHENYL-3-CARBOXYLIC ACID METHYL ESTER |
| Molecular Structure: | |
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| Formula: | C14H13NO2 |
| Molecular Weight: | 227.263 |
| Synonyms: | 3'-Amino-[1,1'-biphenyl]-3-carboxylicacid methyl ester;Methyl 3'-amino-1,1'-biphenyl-3-carboxylate; |
| Density: | 1.166g/cm3 |
| Boiling Point: | 423.3 °C at 760 mmHg |
| Flash Point: | 250.6 °C |
| Hazard Symbols: | Xi |
| PSA: | 52.32000 |
| LogP: | 3.30360 |
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Specification
The [1,1'-Biphenyl]-3-carboxylicacid, 3'-amino-, methyl ester, with CAS registry number 168619-25-8, has the systematic name of methyl 3'-aminobiphenyl-3-carboxylate. Besides this, it is also called 3'-Amino-biphenyl-3-carboxylic acid methyl ester. And the chemical formula of this chemical is C14H13NO2.
Physical properties of [1,1'-Biphenyl]-3-carboxylicacid, 3'-amino-, methyl ester: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 60.09; (6)ACD/BCF (pH 7.4): 62.76; (7)ACD/KOC (pH 5.5): 644.79; (8)ACD/KOC (pH 7.4): 673.5; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 66.85 cm3; (15)Molar Volume: 194.8 cm3; (16)Polarizability: 26.5×10-24cm3; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.166 g/cm3; (19)Flash Point: 250.6 °C; (20)Enthalpy of Vaporization: 67.76 kJ/mol; (21)Boiling Point: 423.3 °C at 760 mmHg; (22)Vapour Pressure: 2.25E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(ccc1)c2cc(N)ccc2
(2)InChI: InChI=1/C14H13NO2/c1-17-14(16)12-6-2-4-10(8-12)11-5-3-7-13(15)9-11/h2-9H,15H2,1H3
(3)InChIKey: OZGKLPFPUYBIGL-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C14H13NO2/c1-17-14(16)12-6-2-4-10(8-12)11-5-3-7-13(15)9-11/h2-9H,15H2,1H3
(5)Std. InChIKey: OZGKLPFPUYBIGL-UHFFFAOYSA-N