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97-20-1

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Basic Information
CAS No.: 97-20-1
Name: 3-(DIETHYLAMINO)BENZOIC ACID
Molecular Structure:
Molecular Structure of 97-20-1 (3-(DIETHYLAMINO)BENZOIC ACID)
Formula: C10H15NO3S
Molecular Weight: 229.3
Synonyms: Metanilicacid, N,N-diethyl- (6CI,7CI,8CI);3-Diethylaminobenzenesulfonic acid;Diethylaniline-m-sulfonic acid;Diethylmetanilic acid;N,N-Diethyl-3-sulfoaniline;N,N-Diethylmetanilic acid;NSC 8634;m-(Diethylamino)benzenesulfonic acid;
EINECS: 202-566-6
Density: 1.251 g/cm3
Boiling Point: 347.505°C at 760 mmHg
Flash Point: 163.965°C
PSA: 65.99000
LogP: 2.86030
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Specification

The Benzenesulfonic acid,3-(diethylamino)- is an organic compound with the formula C10H15NO3S. The IUPAC name of this chemical is 3-(diethylamino)benzenesulfonic acid. With the CAS registry number 97-20-1, it is also named as 3-(Diethylamino)-benzenesulfonic acid 3-Diethylaminobenzoic acid. The molecular weight is 229.296.

The other characteristics of Benzenesulfonic acid,3-(diethylamino)- can be summarized as: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.56; (4)ACD/LogD (pH 7.4): -1.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 54.99 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 59.49 cm3; (15)Molar Volume: 183.2 cm3; (16)Polarizability: 23.58×10-24 cm3; (17)Surface Tension: 49.1 dyne/cm; (18)Density: 1.251 g/cm3.

People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(O)c1cccc(N(CC)CC)c1
2. InChI:InChI=1/C10H15NO3S/c1-3-11(4-2)9-6-5-7-10(8-9)15(12,13)14/h5-8H,3-4H2,1-2H3,(H,12,13,14)
3. InChIKey:TYXZQVMCGZKDEK-UHFFFAOYAN
4. Std. InChI:InChI=1S/C10H15NO3S/c1-3-11(4-2)9-6-5-7-10(8-9)15(12,13)14/h5-8H,3-4H2,1-2H3,(H,12,13,14) 
5. Std. InChIKey:TYXZQVMCGZKDEK-UHFFFAOYSA-N