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Basic Information
CAS No.: 3285-51-6
Name: 2-BROMO-5-[(DIMETHYLAMINO)SULFONYL]BENZOIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 3285-51-6 (2-BROMO-5-[(DIMETHYLAMINO)SULFONYL]BENZOIC ACID)
Formula: C9H10BrNO4S
Molecular Weight: 308.15
Synonyms: Benzoicacid, 2-bromo-5-(dimethylsulfamoyl)- (7CI,8CI);2-Bromo-5-[(dimethylamino)sulfonyl]benzoic acid;
Density: 1.677 g/cm3
Boiling Point: 441.3 °C at 760 mmHg
Flash Point: 220.7 °C
PSA: 83.06000
LogP: 2.47840
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Specification

The Benzoic acid,2-bromo-5-[(dimethylamino)sulfonyl]-, with the CAS registry number 3285-51-6, is also known as Benzoicacid, 2-bromo-5-(dimethylsulfamoyl)- (7CI,8CI). This chemical's molecular formula is C9H10BrNO4S and molecular weight is 308.15. What's more, its systematic name is 2-bromo-5-(dimethylsulfamoyl)benzoic acid.

Physical properties of Benzoic acid,2-bromo-5-[(dimethylamino)sulfonyl]- are: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/KOC (pH 5.5): 1; (5)#H bond acceptors: 5; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 72.06 Å2; (9)Index of Refraction: 1.598; (10)Molar Refractivity: 62.7 cm3; (11)Molar Volume: 183.6 cm3; (12)Polarizability: 24.85×10-24cm3; (13)Surface Tension: 55.4 dyne/cm; (14)Density: 1.677 g/cm3; (15)Flash Point: 220.7 °C; (16)Enthalpy of Vaporization: 73.62 kJ/mol; (17)Boiling Point: 441.3 °C at 760 mmHg; (18)Vapour Pressure: 1.45E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(ccc1Br)S(=O)(=O)N(C)C
(2)InChI: InChI=1S/C9H10BrNO4S/c1-11(2)16(14,15)6-3-4-8(10)7(5-6)9(12)13/h3-5H,1-2H3,(H,12,13)
(3)InChIKey: ZZZSJGQAGWIFLN-UHFFFAOYSA-N