Benzoic acid,4-[(dimethylamino)sulfonyl]- supplier

Name
4-DIMETHYLSULFAMOYL-BENZOIC ACID
EINECS
CAS No. 1206-37-7
Article Data5
CAS DataBase
Density 1.368 g/cm³
Solubility
Melting Point
Formula C₉H₁₁NO₄S
Boiling Point 397.3 °C at 760 mmHg
Molecular Weight 229.257
Flash Point 194.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzoicacid, p-(dimethylsulfamoyl)- (6CI,7CI,8CI);4-Carboxy-N,N-dimethylbenzenesulfonamide;4-Dimethylsulfamoylbenzoic acid;4-[(Dimethylamino)sulfonyl]benzoic acid;4-[(N,N-Dimethylamino)sulfonyl]benzoicacid;p-Dimethylsulfamoylbenzoic acid;
PSA 83.06000
LogP 1.71590

Benzoic acid,4-[(dimethylamino)sulfonyl]- Specification

The Benzoic acid,4-[(dimethylamino)sulfonyl]-, with the CAS registry number 1206-37-7, is also known as 4-Carboxy-N,N-dimethylbenzenesulfonamide. This chemical's molecular formula is C₉H₁₁NO₄S and molecular weight is 229.25. What's more, its systematic name is 4-(Dimethylsulfamoyl)benzoic acid and its classification code is Drug / Therapeutic Agent.

Physical properties of Benzoic acid,4-[(dimethylamino)sulfonyl]- are: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.75; (4)ACD/LogD (pH 7.4): -1.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.23; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.06 Å²; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 54.98 cm³; (15)Molar Volume: 167.5 cm³; (16)Polarizability: 21.79×10^-24cm³; (17)Surface Tension: 52.1 dyne/cm; (18)Density: 1.368 g/cm³; (19)Flash Point: 194.1 °C; (20)Enthalpy of Vaporization: 68.31 kJ/mol; (21)Boiling Point: 397.3 °C at 760 mmHg; (22)Vapour Pressure: 5.02E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)O
(2)InChI: InChI=1S/C9H11NO4S/c1-10(2)15(13,14)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
(3)InChIKey: DGVPSAQTQGLBAM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	intraperitoneal	232 mg/kg (232 mg/kg)		Pharmazie. Vol. 38, Pg. 102, 1983.

Product Name

4-DIMETHYLSULFAMOYL-BENZOIC ACID

Benzoic acid,4-[(dimethylamino)sulfonyl]- Specification

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