Cas no 816425-53-3 (Benzoic acid, 2-chloro-5-nitro-, compd. with 4-chlorobenzenamine (1:1))
816425-53-3 structure
Product Name:Benzoic acid, 2-chloro-5-nitro-, compd. with 4-chlorobenzenamine (1:1)
CAS No:816425-53-3
MF:C13H10Cl2N2O4
MW:329.135501384735
CID:703561
PubChem ID:71420908
Update Time:2025-04-19
Benzoic acid, 2-chloro-5-nitro-, compd. with 4-chlorobenzenamine (1:1) Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid, 2-chloro-5-nitro-, compd. with 4-chlorobenzenamine (1:1)
- 4-chloroaniline,2-chloro-5-nitrobenzoic acid
- 816425-53-3
- 2-Chloro-5-nitrobenzoic acid--4-chloroaniline (1/1)
- DTXSID40840083
-
- Inchi： 1S/C7H4ClNO4.C6H6ClN/c8-6-2-1-4(9(12)13)3-5(6)7(10)11;7-5-1-3-6(8)4-2-5/h1-3H,(H,10,11);1-4H,8H2
- InChI Key： WCFJPHWCAPLWOV-UHFFFAOYSA-N
- SMILES： ClC1=CC=C(C=C1C(=O)O)[N+](=O)[O-].ClC1C=CC(=CC=1)N
Computed Properties
- Exact Mass: 328.0017622g/mol
- Monoisotopic Mass: 328.0017622g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 21
- Rotatable Bond Count: 1
- Complexity: 294
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 109?2
Benzoic acid, 2-chloro-5-nitro-, compd. with 4-chlorobenzenamine (1:1) Related Literature
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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