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5418-34-8

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Basic Information
CAS No.: 5418-34-8
Name: 2,6-DIBROMO-3'-METHYLINDOPHENOL SODIUM SALT
Molecular Structure:
Molecular Structure of 5418-34-8 (2,6-DIBROMO-3'-METHYLINDOPHENOL SODIUM SALT)
Formula: C13H9Br2NNaO2
Molecular Weight: 393.887727
Synonyms: Indophenol,2,6-dibromo-3'-methyl-, sodium salt (8CI);NSC 10442;
Density: 1.78g/cm3
Boiling Point: 411.8°C at 760 mmHg
Flash Point: 202.9°C
PSA: 49.66000
LogP: 3.91340
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Specification

The 2,5-Cyclohexadien-1-one,2,6-dibromo-4-[(4-hydroxy-3-methylphenyl)imino]-, sodium salt (1:1), with the CAS registry number 5418-34-8, is also known as NSC10442. This chemical's molecular formula is C13H9Br2NNaO2 and molecular weight is 393.887727. Its IUPAC name is called sodium 4-(3,5-dibromo-4-hydroxyphenyl)imino-2-methylcyclohexa-2,5-dien-1-one.

Physical properties of 2,5-Cyclohexadien-1-one,2,6-dibromo-4-[(4-hydroxy-3-methylphenyl)imino]-, sodium salt (1:1): (1)H-Bond Donor: 1; (2)H-Bond Acceptor: 3; (3)Rotatable Bond Count: 1; (4)Tautomer Count: 2; (5)Exact Mass: 393.887727; (6)MonoIsotopic Mass: 391.889773; (7)Topological Polar Surface Area: 49.7; (8)Heavy Atom Count: 19; (9)Formal Charge: 1; (10)Complexity: 430; (11)Covalently-Bonded Unit Count: 2.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=NC2=CC(=C(C(=C2)Br)O)Br)C=CC1=O.[Na+]
(2)InChI: InChI=1S/C13H9Br2NO2.Na/c1-7-4-8(2-3-12(7)17)16-9-5-10(14)13(18)11(15)6-9;/h2-6,18H,1H3;/q;+1
(3)InChIKey: KNQAQWBHNGRCHG-UHFFFAOYSA-N