3D Mol Similar

N-Hexylbenzamide

: Iupac Name：N-hexylbenzamide; CAS No.: 4773-75-5; Molecular Weight：205.3; Modify Date.: 2023-02-13 22:56

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1. Names and Identifiers

: 1.1 Name; N-Hexylbenzamide; 1.2 Synonyms; AKOS003859922 Benzamide, N-hexyl- benzenecarboximidic acid, N-hexyl- CTK1D1585 DTXSID60341087 MFCD00509184 N-hexyl benzamide N-hexyl-benzamide n-Hexylbenzamide # ZINC3047732; View all

1.3 CAS No.: 4773-75-5

1.4 CID: 569898

1.5 Molecular Formula: C13H19NO (isomer)

1.6 Inchi: InChI=1S/C13H19NO/c1-2-3-4-8-11-14-13(15)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,14,15)

1.7 InChIkey: MLDQPOXOWLCOEC-UHFFFAOYSA-N

1.8 Canonical Smiles: CCCCCCNC(=O)C1=CC=CC=C1

1.9 Isomers Smiles: CCCCCCNC(=O)C1=CC=CC=C1

2. Properties

2.1 Density: 1.0±0.1 g/cm3 (Predicted)

2.1 Boiling point: 366.1±11.0 C at 760 mmHg (Predicted)

2.1 Refractive index: 1.506 (Predicted)

2.1 Flash Point: 220.3±4.2 C (Predicted)

2.1 PSA: 32.59000

2.1 logP: 3.52 (Predicted)

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Synthesis Route

4773-75-5Total: 30 Synthesis Route

65-85-0 917 Suppliers

4773-75-5

Literatures:
Rannard, Steve P.; Davis, Nicola J. Organic Letters, 2000 , vol. 2, # 14 p. 2117 - 2120
Yield: ~%

55-21-0 127 Suppliers

4773-75-5

Literatures:
Katritzky, Alan R.; Drewniak, Malgorzata Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988 , p. 2339 - 2344
Yield: ~%

66-25-1 70 Suppliers

4773-75-5

Literatures:
Katritzky, Alan R.; Drewniak, Malgorzata Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988 , p. 2339 - 2344
Yield: ~%

View all

5. Computational chemical data

Molecular Weight: 205.3g/mol
Molecular Formula: C₁₃H₁₉NO
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 205.146664230
Monoisotopic Mass: 205.146664230
Complexity: 173
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 29.1
Heavy Atom Count: 15
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADADBmAQyAILAAACIAiFSEACCAAAkAAAIiIEIBMgIIDKAlRGEIQhglgCIiYcYiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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