CAS No.4187-53-5,(S)-1-(4-NITROPHENYL)-ETHYLAMINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4187-53-5
Name:	(S)-1-(4-NITROPHENYL)-ETHYLAMINE
Article Data:	30

Formula:	C₈H₁₀N₂O₂
Molecular Weight:	166.18
Synonyms:	Benzenemethanamine,a-methyl-4-nitro-, (S)-;Benzylamine, a-methyl-p-nitro-,(-)- (8CI);(-)-1-(4-Nitrophenyl)ethylamine;(1S)-1-(4-Nitrophenyl)ethanamine;(S)-(-)-a-Methyl-4'-nitrobenzylamine;(S)-1-(4-Nitrophenyl)ethylamine;(S)-a-Methyl-4-nitrobenzylamine;(aS)-a-Methyl-4-nitrobenzenemethanamine;S-(-)-a-Methyl-p-nitrobenzylamine;
Density:	1.199 g/cm³
Boiling Point:	288.8 °C at 760 mmHg
Flash Point:	128.4 °C
PSA:	71.84000
LogP:	2.83800

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Specification

The (S)-4-Nitro-alpha-methylbenzylamine is an organic compound with the formula C₈H₁₀N₂O₂. The systematic name of this chemical is (1S)-1-(4-nitrophenyl)ethanamine. With the CAS registry number 4187-53-5, it is also named as Benzenemethanamine, α-methyl-4-nitro-, (alphaS)-. The molecular weight is 166.18. When use it, people should be careful.

The other characteristics of (S)-4-Nitro-alpha-methylbenzylamine can be summarized as: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.66; (4)ACD/LogD (pH 7.4): -0.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 5.5; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 49.06 Å²; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 45.88 cm³; (15)Molar Volume: 138.5 cm³; (16)Polarizability: 18.19×10^-24 cm³; (17)Surface Tension: 49.3 dyne/cm; (18)Density: 1.199 g/cm³; (19)Flash Point: 128.4 °C; (20)Enthalpy of Vaporization: 52.8 kJ/mol; (21)Boiling Point: 288.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00229 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)c1ccc(cc1)[C@@H](N)C
2. InChI:InChI=1/C8H10N2O2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,9H2,1H3/t6-/m0/s1
3. InChIKey:RAEVOBPXEHVUFY-LURJTMIEBW
4. Std. InChI:InChI=1S/C8H10N2O2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,9H2,1H3/t6-/m0/s1
5. Std. InChIKey:RAEVOBPXEHVUFY-LURJTMIESA-N