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Phenol, 3-amino-,1-benzenesulfonate

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Name

Phenol, 3-amino-,1-benzenesulfonate

EINECS N/A
CAS No. 26038-83-5 Density 1.004 g/cm3
PSA 50.44000 LogP 7.91250
Solubility N/A Melting Point 95 °C(lit.)
Formula C26H40O3 Boiling Point 544.7 °C at 760 mmHg
Molecular Weight 400.602 Flash Point 208.2 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 26038-83-5 (4-HEPTADECYLUMBELLIFERONE) Hazard Symbols IrritantXi
Synonyms

Benzenesulfonicacid, m-aminophenyl ester (8CI);Phenol, 3-amino-, benzenesulfonate (ester)(9CI);Phenol, m-amino-, benzenesulfonate (7CI);3-Aminophenylbenzenesulfonate;m-(Phenylsulfonyloxy)aniline;m-Aminophenyl benzenesulfonate;

 

Phenol, 3-amino-,1-benzenesulfonate Specification

The Phenol, 3-amino-,1-benzenesulfonate, with the CAS registry number 26038-83-5, is also known as 4-Heptadecylumbelliferone. This chemical's molecular formula is C26H40O3 and molecular weight is 400.59. What's more, its IUPAC name is 4-Heptadecyl-7-hydroxychromen-2-one and its systematic name is 4-Heptadecyl-7-hydroxy-2H-chromen-2-one.

Physical properties about Phenol, 3-amino-,1-benzenesulfonate are: (1)ACD/LogP: 10.87; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.87; (4)ACD/LogD (pH 7.4): 10.77; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 120.46 cm3; (15)Molar Volume: 398.6 cm3; (16)Polarizability: 47.75×10-24cm3; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.004 g/cm3; (19)Flash Point: 208.2 °C; (20)Enthalpy of Vaporization: 85.42 kJ/mol; (21)Boiling Point: 544.7 °C at 760 mmHg; (22)Vapour Pressure: 1.77E-12 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C/2Oc1cc(O)ccc1\C(=C\2)CCCCCCCCCCCCCCCCC
(2) InChI: InChI=1/C26H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-26(28)29-25-21-23(27)18-19-24(22)25/h18-21,27H,2-17H2,1H3
(3) InChIKey: WYDKAGRKLLDCSY-UHFFFAOYAI

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