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Basic Information
CAS No.: 51981-33-0
Name: 3-(5-CHLORO-2-METHYL-1,3-BENZOTHIAZOL-3-IUM-3-YL)-1-PROPANESULFONATE HYDRATE
Molecular Structure:
Molecular Structure of 51981-33-0 (3-(5-CHLORO-2-METHYL-1,3-BENZOTHIAZOL-3-IUM-3-YL)-1-PROPANESULFONATE HYDRATE)
Formula: C11H12ClNO4S
Molecular Weight: 289.7353
Synonyms: Benzoxazolium,5-chloro-2-methyl-3-(3-sulfopropyl)-, hydroxide, inner salt;
EINECS: 257-574-2
Appearance: Light yellow powder
PSA: 82.60000
LogP: 2.69820
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Specification

The IUPAC name of 5-Chloro-2-methyl-3-(3-sulphonatopropyl)benzoxazolium is 3-(5-chloro-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate . With the CAS registry number 51981-33-0, it is also named as Benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt ; 5-Chloro-2-methyl-3-(3-sulphonatopropyl)benzoxazolium ; Benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, hydroxide, inner salt . It is light yellow powder which is used as photosensitive material intermediate.

The other characteristics of this product can be summarized as: (1)XLogP3-AA: 2 ; (2)H-Bond Donor: 0 ; (3)H-Bond Acceptor: 4 ; (4)Rotatable Bond Count: 3 ; (5)Exact Mass: 289.017556 ; (6)MonoIsotopic Mass: 289.017556 ; (7)Topological Polar Surface: Area 82.6 ; (8)Heavy Atom Count: 18 ; (9)Formal Charge: 0 ; (10)Complexity: 370; (11)Covalently-Bonded Unit Count: 1 ; (12)#Freely Rotating Bonds: 4.

People can use the followingl data to convert to the molecule structure. 1. SMILES:[O-]S(=O)(=O)CCC[n+]1c2cc(Cl)ccc2oc1C; 2. InChI: InChI=1/C11H12ClNO4S/c1-8-13(5-2-6-18(14,15)16)10-7-9(12)3-4-11(10)17-8/h3-4,7H,2,5-6H2,1H3; 3. InChIKey: FGLWJZIQGDRVHX-UHFFFAOYAG; 4. Std. InChI: InChI=1S/C11H12ClNO4S/c1-8-13(5-2-6-18(14,15)16)10-7-9(12)3-4-11(10)17-8/h3-4,7H,2,5-6H2,1H3; 5.Std. InChIKey: FGLWJZIQGDRVHX-UHFFFAOYSA-N.

5-Chloro-2-methyl-3-(3-sulphonatopropyl)benzoxazolium has many suppliers, such as CAS Organic Ltd. in USA, Qinhuangdao Bright Chemical Co., Ltd. and Shanghai Chemvia Co., Ltd. in China.