Cas no 12002-27-6 (Benzoic acid,chlorinated)
Benzoic acid,chlorinated structure
Product Name:Benzoic acid,chlorinated
CAS No:12002-27-6
MF:C28H16Cl8O8
MW:764.045841217041
CID:222184
PubChem ID:25486
Update Time:2025-04-19
Benzoic acid,chlorinated Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,chlorinated
- Chlorinated benzoic acid
- 12002-27-6
- 4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid
-
- Inchi： 1S/C7H3Cl3O2.2C7H4Cl2O2.C7H5ClO2/c8-3-1-4(9)6(7(11)12)5(10)2-3;8-4-1-2-5(7(10)11)6(9)3-4;8-4-2-1-3-5(9)6(4)7(10)11;8-6-3-1-5(2-4-6)7(9)10/h1-2H,(H,11,12);2*1-3H,(H,10,11);1-4H,(H,9,10)
- InChI Key： AHEKUTUWCVGJRX-UHFFFAOYSA-N
- SMILES： ClC1C=C(C=C(C=1C(=O)O)Cl)Cl.ClC1C=CC=C(C=1C(=O)O)Cl.ClC1C=C(C=CC=1C(=O)O)Cl.ClC1C=CC(C(=O)O)=CC=1
Computed Properties
- Exact Mass: 763.829439
- Monoisotopic Mass: 759.835339
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 44
- Rotatable Bond Count: 4
- Complexity: 612
- Covalently-Bonded Unit Count: 4
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 149
Experimental Properties
- Boiling Point: 329.7°C at 760 mmHg
- Flash Point: 153.2°C
Benzoic acid,chlorinated Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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