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3-HYDROXY-2,4,6-TRIBROMOBENZOIC ACID MONOHYDRATE structure

3-HYDROXY-2,4,6-TRIBROMOBENZOIC ACID MONOHYDRATE structure

3-HYDROXY-2,4,6-TRIBROMOBENZOIC ACID MONOHYDRATE

: Iupac Name：2,4,6-tribromo-3-hydroxybenzoic acid;hydrate; CAS No.: 207728-74-3; Molecular Weight：392.82; Modify Date.: 2022-11-05 05:04

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1. Names and Identifiers

: 1.1 Name; 3-HYDROXY-2,4,6-TRIBROMOBENZOIC ACID MONOHYDRATE; 1.2 Synonyms; 3-HYDROXY-2,4,6-TRIBROMOBENZOIC ACID MONOHYDRATE

1.3 CAS No.: 207728-74-3

1.4 CID: 24802213

1.5 Molecular Formula: C7H5Br3O4 (isomer)

1.6 Inchi: InChI=1S/C7H3Br3O3.H2O/c8-2-1-3(9)6(11)5(10)4(2)7(12)13;/h1,11H,(H,12,13);1H2

1.7 InChIkey: YIHVBQUJDRETAC-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=C(C(=C(C(=C1Br)O)Br)C(=O)O)Br.O

1.9 Isomers Smiles: C1=C(C(=C(C(=C1Br)O)Br)C(=O)O)Br.O

2. Properties

2.1 Precise Quality: 389.77400

2.1 PSA: 66.76000

2.1 logP: 3.31360

3. NMR Spectrum

13C NMR : Predict

13C NMR : Predict 3-HYDROXY-2,4,6-TRIBROMOBENZOIC ACID MONOHYDRATE 207728-74-3

1H NMR : Predict

1H NMR : Predict 3-HYDROXY-2,4,6-TRIBROMOBENZOIC ACID MONOHYDRATE 207728-74-3

4. Computational chemical data

Molecular Weight: 392.82g/mol
Molecular Formula: C₇H₅Br₃O₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 391.77175
Monoisotopic Mass: 389.77380
Complexity: 211
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 58.5
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: 2
CACTVS Substructure Key Fingerprint: AAADcYBgOAAAGAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABrASAmAAwDoAAAgCIAiDSCAACAAAkIAQAiAEECOgIJjKCFBKAcQAkwBEImxfKyDCOAhABAAAghAAEIAIAAEEIAAAAAAAAAA==

5. Recommended Suppliers

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Biosynth AG

Tel:+41-(71)-858 20 20

3-HYDROXY-2,4,6-TRIBROMOBENZOIC ACID MONOHYDRATE

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/11/25

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6. Realated Product Infomation

3-Hydroxy-2,4,6-tribromobenzoic acid

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6628-84-8 3-AMINO-2,4,6-TRIBROMOBENZOIC ACID

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Directory

1. Names and Identifiers

: 1.1 Name; 1.2 Synonyms; 1.3 CAS No.; 1.4 CID; 1.5 Molecular Formula; 1.6 Inchi; 1.7 InChIkey; 1.8 Canonical Smiles; 1.9 Isomers Smiles

2. Properties

: 2.1 Precise Quality; 2.1 PSA; 2.1 logP

4.Computational chemical data

5.Recommended Suppliers