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3-Chloro-5-chlorosulfonyl-benzoic acid structure

3-Chloro-5-chlorosulfonyl-benzoic acid

CAS：53553-11-0
MW:255.065
MF：C7H4Cl2O4S

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Names and ldentifier
Properties
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 3-Chloro-5-chlorosulfonyl-benzoic acid

1.2 Synonyms: Benzoic acid, 3-chloro-5-(chlorosulfonyl)-;

1.3 CAS No.: 53553-11-0

1.4 CID: 3861275

1.5 Molecular Formula: C7H4Cl2O4S

1.6 Inchi: InChI=1S/C7H4Cl2O4S/c8-5-1-4(7(10)11)2-6(3-5)14(9,12)13/h1-3H,(H,10,11)

1.7 InChkey: YPDVPJMKLXYCOA-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=C(C=C(C=C1S(=O)(=O)Cl)Cl)C(=O)O

1.9 Isomers Smiles: C1=C(C=C(C=C1S(=O)(=O)Cl)Cl)C(=O)O

2. Properties

2.1 Solubility: Very 微溶 (0.31 g/L) (25 oC),

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

4. Computed Properties

Molecular Weight：255.065g/mol
Molecular Formula：C₇H₄Cl₂O₄S
Compound Is Canonicalized：True
Exact Mass：2.1
XLogP3-AA：253.9207352
Monoisotopic Mass：253.9207352
Complexity：321
Rotatable Bond Count：2
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：79.8
Heavy Atom Count：：14
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBgOABGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgYACAAADAKA2CAwCYAAAgKIAiDSCHBCAAAkBQAAiBkACsgIJjKBFxCAcQAkwAEImYeIyCCOAAAAoBAAAAAAAAFAIAAAAAAAAAAAAA==

5. Toltal 4 Suppliers View more

3-Chloro-5-chlorosulfonyl-benzoic acid

SHANGHAI T&W PHARMACEUTICAL CO., LTD.

Tel: Update Time:2021/11/25

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53553-11-0

Nanjing Aiyi Pharmaceutical Technology Co., Ltd.

Tel: Update Time:2019/04/01

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3-Chloro-5-chlorosulfonyl-benzoic acid

Fluorochem Ltd.

Tel: Update Time:2022/01/01

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3-Chloro-5-chlorosulfonyl-benzoic acid

Achemica

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6. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles

2. Properties

2.1 Solubility

4. Computational chemical data

5. Toltal 4 Suppliers

6. Realated Product Infomation

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