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8013-74-9

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Basic Information
CAS No.: 8013-74-9
Name: toluenesulphonamide, mixed isomers
Molecular Structure:
Molecular Structure of 8013-74-9 (toluenesulphonamide, mixed isomers)
Formula: C7H9NO2S
Molecular Weight: 171.22
Synonyms: 2(or 4)-Methylbenzenesulfonamide;Santicizer 9;2(or 4)-Toluenesulfonamide;Uniplex 171;
EINECS: 232-394-7
Density: 1.271 g/cm3
Melting Point: 102-112℃
Boiling Point: 330.2 °C at 760 mmHg
Flash Point: 153.5 °C
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Specification

The Benzenesulfonamide,2(or 4)-methyl-, with the CAS registry number 8013-74-9, is also known as 2(or 4)-Methylbenzenesulfonamide. Its EINECS number is 232-394-7. This chemical's molecular formula is C7H9NO2S and molecular weight is 171.22. What's more, its systematic name is 2-methylbenzenesulfonamide. Its classification code is Skin / Eye Irritant.

Physical properties of Benzenesulfonamide,2(or 4)-methyl- are: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.79; (4)ACD/LogD (pH 7.4): 0.79; (5)ACD/BCF (pH 5.5): 2.33; (6)ACD/BCF (pH 7.4): 2.33; (7)ACD/KOC (pH 5.5): 63.76; (8)ACD/KOC (pH 7.4): 63.66; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.76 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 43.81 cm3; (15)Molar Volume: 134.6 cm3; (16)Polarizability: 17.36×10-24cm3; (17)Surface Tension: 46.3 dyne/cm; (18)Density: 1.271 g/cm3; (19)Flash Point: 153.5 °C; (20)Enthalpy of Vaporization: 57.28 kJ/mol; (21)Boiling Point: 330.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000169 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccccc1C)N
(2)Std. InChI: InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
(3)Std. InChIKey: YCMLQMDWSXFTIF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD skin > 7500mg/kg (7500mg/kg)   National Technical Information Service. Vol. OTS0545835,
rat LD50 oral 3800mg/kg (3800mg/kg) BEHAVIORAL: COMA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BLOOD: OTHER CHANGES		 National Technical Information Service. Vol. OTS0545835.