3-Bromo-3'-morpholinomethyl benzophenone - ≥95% , CAS No.898765-35-0

CAS: 898765-35-0 Cat. No.: B957541 분자식: C₁₈H₁₈BrNO₂ 분자량: 360.251 PubChem CID: 24724682

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

정식 스마일

C1COCCN1CC2=CC(=CC=C2)C(=O)C3=CC(=CC=C3)Br

IUPAC Name

(3-bromophenyl)-[3-(morpholin-4-ylmethyl)phenyl]methanone

InChIKey

AGDGPKVVWQUHPI-UHFFFAOYSA-N

INCHI

1S/C18H18BrNO2/c19-17-6-2-5-16(12-17)18(21)15-4-1-3-14(11-15)13-20-7-9-22-10-8-20/h1-6,11-12H,7-10,13H2

이성체 SMILES

C1COCCN1CC2=CC(=CC=C2)C(=O)C3=CC(=CC=C3)Br

PubChem CID

24724682

분자량

360.251

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Benzoyl derivatives Benzylamines Phenylmethylamines Bromobenzenes Aralkylamines Morpholines Aryl bromides Trialkylamines Dialkyl ethers Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Phenylmethylamine - Aryl ketone - Benzylamine - Benzoyl - Aralkylamine - Bromobenzene - Halobenzene - Aryl bromide - Morpholine - Oxazinane - Aryl halide - Ketone - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Dialkyl ether - Organoheterocyclic compound - Ether - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

화학 및 물리적 특성

• 분자량: 360.200 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 359.052 Da
• Monoisotopic Mass: 359.052 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 370.000
• 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