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76697-58-0

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Basic Information
CAS No.: 76697-58-0
Name: 1-AMINO-2-(PROPYLSULPHONYL)BENZENE
Article Data: 4
Molecular Structure:
Molecular Structure of 76697-58-0 (1-AMINO-2-(PROPYLSULPHONYL)BENZENE)
Formula: C9H13NO2S
Molecular Weight: 199.274
Synonyms: 1-AMINO-2-(PROPYLSULPHONYL)BENZENE;2-(propylsulphonyl)aniline;1-Amino-2-(propylsulfonyl)benzene;1-Amino-2-(propylsulphonyl)benzene 98%;2-(Propylsulfonyl)benzenamine
EINECS: 278-526-7
Density: 1.196 g/cm3
Boiling Point: 389.4 °C at 760 mmHg
Flash Point: 189.3 °C
PSA: 68.54000
LogP: 3.11450
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Specification

The Nonanedioic acid,2-bromo-, 1,9-diethyl ester is an organic compound with the formula C9H13NO2S. The systematic name of this chemical is 2-(propylsulfonyl)aniline. With the CAS registry number 76697-58-0, it is also named as 1-Amino-2-(propylsulphonyl)benzene.

Physical properties about Nonanedioic acid,2-bromo-, 1,9-diethyl ester are: (1)ACD/LogP: 1.88; (2)ACD/LogD (pH 5.5): 1.88; (3)ACD/LogD (pH 7.4): 1.88; (4)ACD/BCF (pH 5.5): 15.84; (5)ACD/BCF (pH 7.4): 15.84; (6)ACD/KOC (pH 5.5): 251.47; (7)ACD/KOC (pH 7.4): 251.47; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 45.76 Å2; (12)Index of Refraction: 1.55; (13)Molar Refractivity: 53.07 cm3; (14)Molar Volume: 166.5 cm3; (15)Polarizability: 21.04×10-24cm3; (16)Surface Tension: 45 dyne/cm; (17)Density: 1.196 g/cm3; (18)Flash Point: 189.3 °C; (19)Enthalpy of Vaporization: 63.87 kJ/mol; (20)Boiling Point: 389.4 °C at 760 mmHg; (21)Vapour Pressure: 2.86E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccccc1N)CCC
(2)InChI: InChI=1/C9H13NO2S/c1-2-7-13(11,12)9-6-4-3-5-8(9)10/h3-6H,2,7,10H2,1H3
(3)InChIKey: DEQVKVCODPHASQ-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C9H13NO2S/c1-2-7-13(11,12)9-6-4-3-5-8(9)10/h3-6H,2,7,10H2,1H3
(5)Std. InChIKey: DEQVKVCODPHASQ-UHFFFAOYSA-N