Cas no 16887-60-8 (3-Chlorobenzoate)
3-Chlorobenzoate structure
Product Name:3-Chlorobenzoate
CAS No:16887-60-8
MF:C7H4ClO2
MW:155.55846118927
CID:144998
PubChem ID:3014955
Update Time:2024-03-01
3-Chlorobenzoate Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,3-chloro-, ion(1-)
- m-chlorobenzoate anion
- 3-Chlorobenzoate
- 3-Chlorobenzoate anion
- Benzoicacid, m-chloro-, ion(1-) (8CI)
- m-Chlorobenzoate
- meta-chlorobenzoate
- mCl-benzoate anion
- 3-Chlorobenzoate, ion
- 3-chlorobenzoic acid, ion(1-)
- Benzoic acid, 3-chloro-, ion(1-)
- Q27109272
-
- Inchi： 1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1
- InChI Key： LULAYUGMBFYYEX-UHFFFAOYSA-M
- SMILES： ClC1=CC=CC(C(=O)[O-])=C1
Computed Properties
- Exact Mass: 154.99
- Monoisotopic Mass: 154.99
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 0
- Complexity: 130
- 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: 3.3
- Topological Polar Surface Area: 40.1
3-Chlorobenzoate Related Literature
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Yarabally R. Girish,Kothanahally S. Sharath Kumar,Umashankar Muddegowda,Neartur Krishnappagowda Lokanath,Kanchugarakoppal S. Rangappa,Sheena Shashikanth RSC Adv. 2014 4 55800
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Juan P. Monta?ez,Jorge G. Uranga,Ana N. Santiago New J. Chem. 2010 34 1170
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Sara E. Skrabalak Phys. Chem. Chem. Phys. 2009 11 4930
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4. cis–trans Equilibrium in meta-chlorophenyl aldehydes, ethers, ketones, and carboxylic esters from dipole moment studiesRichard A. Y. Jones,A. R. Katritzky,A. V. Ochkin J. Chem. Soc. B 1971 1795
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Sonia Saini,Sanjana Tewari,Jaya Dwivedi,Vivek Sharma Mater. Adv. 2023 4 1415
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