3-Bromo-4-morpholinobenzoic acid - ≥95% , CAS No.1131594-24-5

CAS: 1131594-24-5 Cat. No.: B179491 Summenformel: C₁₁H₁₂BrNO₃ Molekulargewicht: 286.1

GRADE & PURITY ≥95%

Synonyms

3-Bromo-4-(morpholin-4-yl)benzoic acid | 1131594-24-5 | AMY20261 | MFCD11110891 | A894482 | FT-0739519 | SY004883 | 3-bromo-4-morpholin-4-ylbenzoic acid | 3-Bromo-4-(4-morpholinyl)benzoic acid, AldrichCPR | 3-Bromo-4-morpholinobenzoicAcid | AS-31539 | DTX

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

3-Bromo-4-(morpholin-4-yl)benzoic acid | 1131594-24-5 | AMY20261 | MFCD11110891 | A894482 | FT-0739519 | SY004883 | 3-bromo-4-morpholin-4-ylbenzoic acid | 3-Bromo-4-(4-morpholinyl)benzoic acid, AldrichCPR | 3-Bromo-4-morpholinobenzoicAcid | AS-31539 | DTX

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1COCCN1C2=C(C=C(C=C2)C(=O)O)Br

IUPAC Name

3-bromo-4-morpholin-4-ylbenzoic acid

InChIKey

XPMSVZSWUDDSAW-UHFFFAOYSA-N

INCHI

1S/C11H12BrNO3/c12-9-7-8(11(14)15)1-2-10(9)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)

Isomere SMILES

C1COCCN1C2=C(C=C(C=C2)C(=O)O)Br

Molekulargewicht

286.1

Reaxy-Rn

44861919

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44861919&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: 3-halobenzoic acids Aminobenzoic acids Halobenzoic acids Benzoic acids 2-bromoanilines Dialkylarylamines Benzoyl derivatives Bromobenzenes Aryl bromides Amino acids Oxacyclic compounds Dialkyl ethers Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organobromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - 2-bromoaniline - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Amino acid or derivatives - Amino acid - Azacycle - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Organobromide - Organic oxide - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 286.120 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 285 Da
• Monoisotopic Mass: 285 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 256.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1