CAS No.41687-30-3,2-(3-NITROPHENYLSULFONYL)ETHANOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	41687-30-3
Name:	2-(3-NITROPHENYLSULFONYL)ETHANOL
Article Data:	9

Formula:	C₈H₉NO₅S
Molecular Weight:	231.229
Synonyms:	2-(3-Nitrobenzenesulfonyl)ethanol;2-Hydroxyethyl m-nitrophenyl sulfone;2-[(3-Nitrophenyl)sulfonyl]ethanol;3-(b-Hydroxyethylsulfonyl)nitrobenzene;3-Nitrophenyl-b-hydroxyethylsulfone;3-[(2-Hydroxyethyl)sulfonyl]nitrobenzene;m-Nitrophenyl b-hydroxyethyl sulfone;
EINECS:	255-501-9
Density:	1.472 g/cm³
Melting Point:	76-78 °C
Boiling Point:	475.4 °C at 760 mmHg
Flash Point:	241.3 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	108.57000
LogP:	1.96480

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Specification

The 2-(3-Nitrophenylsulfonyl)ethanol, with the CAS registry number 41687-30-3 and EINECS registry number 255-501-9, has the systematic name of 2-[(3-nitrophenyl)sulfonyl]ethanol. It belongs to the following product categories: N; Stains and Dyes; Stains&Dyes, A to. And the molecular formula of the chemical is C₈H₉NO₅S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.88; (8)ACD/KOC (pH 7.4): 28.88; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 97.57 Å²; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 52.39 cm³; (15)Molar Volume: 157 cm³; (16)Polarizability: 20.77×10^-24cm³; (17)Surface Tension: 60.1 dyne/cm; (18)Density: 1.472 g/cm³; (19)Flash Point: 241.3 °C; (20)Enthalpy of Vaporization: 77.84 kJ/mol; (21)Boiling Point: 475.4 °C at 760 mmHg; (22)Vapour Pressure: 7.63E-10 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1cc([N+]([O-])=O)ccc1)CCO
(2)InChI: InChI=1/C8H9NO5S/c10-4-5-15(13,14)8-3-1-2-7(6-8)9(11)12/h1-3,6,10H,4-5H2
(3)InChIKey: VMORQDKKMBAQPJ-UHFFFAOYAT