Cas no 125970-63-0 (2-chloro(1,2,3,4,5,6-13C6)benzoic acid)
125970-63-0 structure
Product Name:2-chloro(1,2,3,4,5,6-13C6)benzoic acid
CAS No:125970-63-0
MF:C7H5ClO2
MW:162.5223300457
CID:1003506
PubChem ID:12210336
Update Time:2025-04-20
2-chloro(1,2,3,4,5,6-13C6)benzoic acid Chemical and Physical Properties
Names and Identifiers
-
- 2-chloro(1,2,3,4,5,6-13C6)benzoic acid
- 2-chlorobenzoic acid
- CS-0312580
- DTXSID00480606
- 2-Chlorobenzoic acid-13C6
- 2-Chlorobenzoic acid-[13C6]
- 6-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
- HY-Y1027S1
- 125970-63-0
- 2-Chlorobenzoic acid-(phenyl-13C6)
- 2-Chlorobenzoic acid-(phenyl-13C6), 99 atom % 13C
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- Inchi： 1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
- InChI Key： IKCLCGXPQILATA-IDEBNGHGSA-N
- SMILES： Cl[13C]1[13CH]=[13CH][13CH]=[13CH][13C]=1C(=O)O
Computed Properties
- Exact Mass: 162.0179361g/mol
- Monoisotopic Mass: 162.0179361g/mol
- Isotope Atom Count: 6
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 1
- Complexity: 136
- 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: 2.1
- Topological Polar Surface Area: 37.3?2
2-chloro(1,2,3,4,5,6-13C6)benzoic acid Related Literature
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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