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1513-44-6

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Basic Information
CAS No.: 1513-44-6
Name: 3-amino-alpha,alpha,alpha-trifluorotoluene-4-sulphonic acid
Molecular Structure:
Molecular Structure of 1513-44-6 (3-amino-alpha,alpha,alpha-trifluorotoluene-4-sulphonic acid)
Formula: C7H6F3NO3S
Molecular Weight: 241.191
Synonyms: p-Toluenesulfonicacid, 2-amino-a,a,a-trifluoro- (6CI);2-Amino-4-(trifluoromethyl)benzenesulfonic acid;NSC 146126;
EINECS: 216-151-2
Density: 1.629 g/cm3
PSA: 88.77000
LogP: 3.19630
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Specification

The Benzenesulfonic acid,2-amino-4-(trifluoromethyl)-, with the CAS registry number 1513-44-6, is also known as 3-Amino-α,α,α-trifluorotoluene-4-sulphonic acid. Its EINECS registry number is 216-151-2. This chemical's molecular formula is C7H6F3NO3S and molecular weight is 241.1876496. Its IUPAC name is called 2-amino-4-(trifluoromethyl)benzenesulfonic acid.

Physical properties of Benzenesulfonic acid,2-amino-4-(trifluoromethyl)-: (1)ACD/LogP: 1.94; (2)ACD/LogD (pH 5.5): -1.56; (3)ACD/LogD (pH 7.4): -1.56; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.529; (12)Molar Refractivity: 45.71 cm3; (13)Molar Volume: 148 cm3; (14)Surface Tension: 48.3 dyne/cm; (15)Density: 1.629 g/cm3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)N)S(=O)(=O)O
(2)InChI: InChI=1S/C7H6F3NO3S/c8-7(9,10)4-1-2-6(5(11)3-4)15(12,13)14/h1-3H,11H2,(H,12,13,14)
(3)InChIKey: LHIOGENQCVAALC-UHFFFAOYSA-N