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28547-13-9

Basic Information
CAS No.: 28547-13-9
Name: 3-(METHANESULFONYLAMINO)BENZOIC ACID
Article Data: 3
Molecular Structure:
Molecular Structure of 28547-13-9 (3-(METHANESULFONYLAMINO)BENZOIC ACID)
Formula: C8H9NO4S
Molecular Weight: 215.23
Synonyms: Benzoicacid, m-methanesulfonamido- (8CI);3-(Methanesulfonamido)benzoic acid;3-Methanesulfonylaminobenzoic acid;3-[(Methylsulfonyl)amino]benzoic acid;NSC15499;
Density: 1.51 g/cm3
Boiling Point: 414.2 °C at 760 mmHg
Flash Point: 204.3 °C
Hazard Symbols: CorrosiveC
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 91.85000
LogP: 1.91010
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  • 3-(Methanesulfonylamino)benzoic acid  CAS NO.28547-13-9

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Specification

The Benzoic acid,3-[(methylsulfonyl)amino]-, with the CAS registry number 28547-13-9, is also known as 3-Methanesulfonylaminobenzoic acid. It belongs to the product categories of Acids and Derivatives. This chemical's molecular formula is C8H9NO4S and formula weight is 215.23. What's more, its systematic name is 3-[(methylsulfonyl)amino]benzoic acid. It should be sealed and stored in ventilated, cool and dry places.

Physical properties of Benzoic acid,3-[(methylsulfonyl)amino]- are: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/KOC (pH 5.5): 2.18; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 72.06 Å2; (10)Index of Refraction: 1.621; (11)Molar Refractivity: 50.12 cm3; (12)Molar Volume: 142.4 cm3; (13)Surface Tension: 69.6 dyne/cm; (14)Density: 1.51 g/cm3; (15)Flash Point: 204.3 °C; (16)Enthalpy of Vaporization: 70.33 kJ/mol; (17)Boiling Point: 414.2 °C at 760 mmHg; (18)Vapour Pressure: 1.33E-07 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(Nc1cc(ccc1)C(=O)O)
(2)InChI: InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
(3)InChIKey: WLPFXFJXJHAIKU-UHFFFAOYSA-N