Cas no 302912-49-8 (Benzoic acid,2-(hydroxy-d)-, methyl-d3 ester (9CI))
302912-49-8 structure
Product Name:Benzoic acid,2-(hydroxy-d)-, methyl-d3 ester (9CI)
CAS No:302912-49-8
MF:C8H8O3
MW:156.171969413757
CID:299353
PubChem ID:16216930
Update Time:2025-04-19
Benzoic acid,2-(hydroxy-d)-, methyl-d3 ester (9CI) Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid,2-(hydroxy-d)-, methyl-d3 ester (9CI)
- trideuteriomethyl 2-deuteriooxybenzoate
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- Inchi： 1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3/i1D3/hD
- InChI Key： OSWPMRLSEDHDFF-GUEYOVJQSA-N
- SMILES： O(C([2H])([2H])[2H])C(C1C=CC=CC=1O[2H])=O
Computed Properties
- Exact Mass: 156.072451097g/mol
- Monoisotopic Mass: 156.072451097g/mol
- Isotope Atom Count: 4
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 144
- 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: 2.3
- Topological Polar Surface Area: 46.5?2
Experimental Properties
- Density: 1.205?g/mL?at 25?°C(lit.)
- Melting Point: ?8-?7?°C(lit.)
- Boiling Point: 222?°C(lit.)
- Flash Point: 230?°F
- Refractive Index: n20/D 1.535(lit.)
Benzoic acid,2-(hydroxy-d)-, methyl-d3 ester (9CI) Security Information
- WGK Germany：3
- Hazard Category Code： 61-22-36/37/38-43-64
- Safety Instruction： 53-26-36/37/39-45
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Hazardous Material Identification：
Benzoic acid,2-(hydroxy-d)-, methyl-d3 ester (9CI) Related Literature
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1. An integrated microfluidic 3D tumor system for parallel and high-throughput chemotherapy evaluation?Dan Liu,Rui Hu,Zhongchao Huang,Meilin Sun,Kai Han Analyst, 2020,145, 6447-6455
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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