Cas no 114-75-0 (Benzenepropanoic acid, 4-hydroxy-alpha-oxo-, sodium salt (1:1))
114-75-0 structure
Product Name:Benzenepropanoic acid, 4-hydroxy-alpha-oxo-, sodium salt (1:1)
CAS No:114-75-0
MF:C9H7NaO4
MW:202.139253854752
CID:1202711
Update Time:2024-08-04
Benzenepropanoic acid, 4-hydroxy-alpha-oxo-, sodium salt (1:1) Chemical and Physical Properties
Names and Identifiers
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- Benzenepropanoic acid, 4-hydroxy-alpha-oxo-, sodium salt (1:1)
- benzenepropanoic acid, 4-hydroxy-α-oxo-, sodium salt (1:1)
- Natrium-3-(4-hydroxyphenyl)-2-oxopropanoat
- Sodium 3-(4-hydroxyphenyl)-2-oxopropanoate
- LogP
- P-HYDROXYPHENYLPYRUVIC ACID MONOSODIUM SALT
-
- Inchi： 1S/C9H8O4.Na/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,10H,5H2,(H,12,13);/q;+1/p-1
- InChI Key： AOBQFMNDRYAFPG-UHFFFAOYSA-M
- SMILES： C(=O)([O-])C(=O)CC1=CC=C(C=C1)O.[Na+]
Computed Properties
- Exact Mass: 202.02421
- Monoisotopic Mass: 203.032
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 204
- 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: 74.6A^2
Experimental Properties
- PSA: 77.43
Benzenepropanoic acid, 4-hydroxy-alpha-oxo-, sodium salt (1:1) Related Literature
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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