Cas no 2448-05-7 ( )
structure
Product Name:
CAS No:2448-05-7
MF:C11H14N2O3
MW:222.240462779999
CID:913119
PubChem ID:347749
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- Oprea1_795719; AC1L880Q; 3-nitro-benzoic acid isobutylamide; 3-Nitro-benzoesaeure-isobutylamid; MCULE-6492765554; AC1Q1PNU; NSC406580; Oprea1_219599; ZINC00103319; AKOS003862568;
- N-(2-methylpropyl)-3-nitrobenzamide
- NSC-406580
- N-Isobutyl-3-nitrobenzamide
- AKOS003862568
- Oprea1_219599
- DTXSID10324385
- NSC406580
- Oprea1_795719
- 2448-05-7
-
-
- Inchi： 1S/C11H14N2O3/c1-8(2)7-12-11(14)9-4-3-5-10(6-9)13(15)16/h3-6,8H,7H2,1-2H3,(H,12,14)
- InChI Key： ZRASDWBEKQJAKD-UHFFFAOYSA-N
- SMILES： O=C(C1C=CC=C(C=1)[N+](=O)[O-])NCC(C)C
Computed Properties
- Exact Mass: 222.10052
- Monoisotopic Mass: 222.100442
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 260
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.3
- Topological Polar Surface Area: 74.9
Experimental Properties
- Density: 1.16
- Boiling Point: 378.2°C at 760 mmHg
- Flash Point: 182.5°C
- Refractive Index: 1.542
- PSA: 72.24
Related Literature
-
Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
-
Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
-
Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
-
Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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