4-Isopropylbenzylamine

Base Information

• Chemical Name: 4-Isopropylbenzylamine
• CAS No.: 4395-73-7
• Molecular Formula: C10H15N
• Molecular Weight: 149.236
• Hs Code.: 29214990
• European Community (EC) Number: 622-479-0
• NSC Number: 62113
• DSSTox Substance ID: DTXSID70195997
• Nikkaji Number: J2.790.127A
• Wikidata: Q83069077
• ChEMBL ID: CHEMBL387434
• Mol file: 4395-73-7.mol

Synonyms:4-ISOPROPYLBENZYLAMINE;4395-73-7;(4-isopropylphenyl)methanamine;[4-(propan-2-yl)phenyl]methanamine;Benzenemethanamine, 4-(1-methylethyl)-;(4-propan-2-ylphenyl)methanamine;Benzylamine, p-isopropyl-;p-Isopropylbenzylamine;1-[4-(propan-2-yl)phenyl]methanamine;4-Isopropyl-benzylamine;Cuminylamine;(4-isopropylphenyl)methylamine;NSC62113;(4-isopropylbenzyl)amine;Dextromethorphanhydrobromide;Benzylamine, p-isopropyl-,;SCHEMBL84104;CHEMBL387434;DTXSID70195997;4-(1-Methylethyl)benzenemethanamine;BBL037227;MFCD00025580;NSC 62113;NSC-62113;STK501240;AKOS000128349;CS-W021106;AS-19954;FT-0635270;I1074;EN300-33157;D70096;A826463;Z54845985

Chemical Property of 4-Isopropylbenzylamine

Chemical Property:

• Vapor Pressure: 0.0687mmHg at 25°C
• Melting Point: 143°C (estimate)
• Refractive Index: 1.525
• Boiling Point: 229.7 °C at 760 mmHg
• PKA: 9.20±0.10(Predicted)
• Flash Point: 97.5 °C
• PSA: 26.02000
• Density: 0.935 g/cm³
• LogP: 2.96900
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 149.120449483
• Heavy Atom Count: 11
• Complexity: 101

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Isopropylbenzylamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,C
• Hazard Codes: Xi,C
• Statements: 34
• Safety Statements: 26-36/37/39-60-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)C1=CC=C(C=C1)CN

Technology Process of 4-Isopropylbenzylamine

There total 16 articles about 4-Isopropylbenzylamine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 76.0%

1-isopropyl-4-methylamino-2,5-cyclohexadiene-1-carboxylic acid (1202873-21-9) → 4-isopropylbenzylamine (4395-73-7)

Guidance literature:

With chlorosulfonic acid; In dichloromethane; at 0 ℃; for 0.166667h;

DOI:10.1002/chem.200901774

Reference yield:

(4-isopropylbenzaldehyde) (122-03-2) → 4-isopropylbenzylamine (4395-73-7) + cuminol (536-60-7)

Guidance literature:

With ammonia; nickel; at 60 ℃; under 66195.7 Torr; Hydrogenation;

Reference yield:

(4-isopropylbenzaldehyde) (122-03-2) → 4-isopropylbenzylamine (4395-73-7)

Guidance literature:

With methanol; ammonia; at 60 ℃; under 68400 Torr; Hydrogenation;

upstream raw materials:

α-cuminaldoxime

4-isopropyl-thiobenzamide

N-(4-isopropylbenzyl)formamide

(4-isopropylbenzaldehyde)

Downstream raw materials:

C₂₂H₂₂F₃N₃O₂S

Refernces

• 1、 Krueger, Tobias,Vorndran, Katja,Linker, Torsten. "Regioselective arene functionalization: Simple substitution of carboxylate by alkyl groups". experimental part. p. 12082 - 12091. Retrieved 2010/05/17.
• 2、 Xie, Hui,Ng, Danny,Savinov, Sergey N.,Dey, Barna,Kwong, Peter D.,Wyatt, Richard,Smith III, Amos B.,Hendrickson, Wayne A.. "Structure-activity relationships in the binding of chemically derivatized CD4 to gp120 from human immunodeficiency virus". . p. 4898 - 4908. Retrieved 2008/03/11.