6-bromo-2-hydroxy-tetralin-2-carboxylic acid - ≥97% , CAS No.1342559-20-9

CAS: 1342559-20-9 Cat. No.: B628380 Molecular Weight: 271.11 EC Number: 847-226-3 PubChem CID: 63631360

GRADE & PURITY ≥97%

Synonyms

6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid | AKOS012941591 | 6-bromo-2-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid | MFCD18850401 | 6-bromo-2-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylicacid | SY219299 | PB40336 | EN3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-bromo-2-hydroxy-3, 4-dihydro-1H-naphthalene-2-carboxylic acid | AKOS012941591 | 6-bromo-2-hydroxy-1, 2, 3, 4-tetrahydronaphthalene-2-carboxylic acid | MFCD18850401 | 6-bromo-2-hydroxy-1, 2, 3, 4-tetrahydronaphthalene-2-carboxylicacid | SY219299 | PB40336 | EN3

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(CC2=C1C=C(C=C2)Br)(C(=O)O)O
• IUPAC Name: 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• InChIKey: NOPUGZSZTHJYNB-UHFFFAOYSA-N
• INCHI: 1S/C11H11BrO3/c12-9-2-1-8-6-11(15,10(13)14)4-3-7(8)5-9/h1-2,5,15H,3-4,6H2,(H,13,14)
• Isomeric SMILES: C1CC(CC2=C1C=C(C=C2)Br)(C(=O)O)O
• Alternate CAS: 1342559-20-9
• PubChem CID: 63631360
• Molecular Weight: 271.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Tetralins Aryl bromides Alpha hydroxy acids and derivatives Tertiary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - Tetralin - Alpha-hydroxy acid - Aryl bromide - Aryl halide - Hydroxy acid - Tertiary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 271.110 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 269.989 Da
• Monoisotopic Mass: 269.989 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 269.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1