CYCLOHEXYL CARBANILATE , CAS No.3770-95-4

CAS: 3770-95-4 Cat. No.: C169999 Summenformel: C₁₃H₁₇NO₂ Molekulargewicht: 219.286 EG-Nummer: 700-385-1

Synonyms

SCHEMBL2576912 | URB602, 3b | Enamine_005873 | IDI1_008108 | BDBM81312 | FT-0756137 | DTXSID10289228 | HMS1410K21 | Carbamic acid, N-phenyl-, cyclohexyl ester | SR-01000025151-1 | Carbamic acid, phenyl-, cyclohexyl ester | cyclohexyl N-phenylcarbamate | c

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

SCHEMBL2576912 | URB602, 3b | Enamine_005873 | IDI1_008108 | BDBM81312 | FT-0756137 | DTXSID10289228 | HMS1410K21 | Carbamic acid, N-phenyl-, cyclohexyl ester | SR-01000025151-1 | Carbamic acid, phenyl-, cyclohexyl ester | cyclohexyl N-phenylcarbamate | c

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

C1CCC(CC1)OC(=O)NC2=CC=CC=C2

IUPAC Name

cyclohexyl N-phenylcarbamate

InChIKey

CEUNIYVZFAQQSI-UHFFFAOYSA-N

INCHI

1S/C13H17NO2/c15-13(14-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,14,15)

Isomere SMILES

C1CCC(CC1)OC(=O)NC2=CC=CC=C2

Molekulargewicht

219.286

Reaxy-Rn

2371519

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2371519&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 219.280 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 219.126 Da
• Monoisotopic Mass: 219.126 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 218.000
• 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