Benzylurea - ≥98% , CAS No.538-32-9

CAS: 538-32-9 Cat. No.: B136656 Fórmula: C₈H₁₀N₂O Peso molecular: 150.18 Beilstein Registry Number: 12(3)2271 Número CE: 208-689-1

GRADE & PURITY ≥98%

Synonyms

EINECS 208-689-1 | STK398278 | 1-(phenylmethyl)urea | NCGC00142238-01 | SB75782 | Benzylurea | benzyl-urea | MFCD00007951 | SDCCGMLS-0091865.P001 | InChI=1/C8H10N2O/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11) | BRN 2208083 | CC-PMLSC-DMA-P105 | SCHE

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

EINECS 208-689-1 | STK398278 | 1-(phenylmethyl)urea | NCGC00142238-01 | SB75782 | Benzylurea | benzyl-urea | MFCD00007951 | SDCCGMLS-0091865.P001 | InChI=1/C8H10N2O/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11) | BRN 2208083 | CC-PMLSC-DMA-P105 | SCHE

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488181199

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181199

Sorrisos canónicos

C1=CC=C(C=C1)CNC(=O)N

IUPAC Name

benzylurea

InChIKey

RJNJWHFSKNJCTB-UHFFFAOYSA-N

INCHI

1S/C8H10N2O/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)

SMILES isoméricas

C1=CC=C(C=C1)CNC(=O)N

RTECS

YS1780000

Peso molecular

150.18

Beilstein

12(3)2271

Reaxy-Rn

2208083

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208083&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Ureas Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Urea - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Ponto de fusão (°C): 149 °C
• Peso molecular: 150.180 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 150.079 Da
• Monoisotopic Mass: 150.079 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 130.000
• 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