Cas no 104182-98-1 (Benzene-d5-acetic acid(9CI))
Benzene-d5-acetic acid(9CI) structure
Product Name:Benzene-d5-acetic acid(9CI)
CAS No:104182-98-1
MF:C8H8O2
MW:141.178730964661
CID:126070
PubChem ID:12198006
Update Time:2025-04-18
Benzene-d5-acetic acid(9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzene-d5-acetic acid(9CI)
- Phenylacetic Acid-d5
- PHENYL-D5-ACETIC ACID
- chloropentacarbonylrhenium
- chlororhenium
- pentacarbonylrhenium chloride
- pentadeuteriophenyl-acetic acid
- Pentadeuteriophenyl-essigsaeure
- phenylacetic-d5 acid
- rhenium pentacarbonyl chloride
- WLJVXDMOQOGPHL-RALIUCGRSA-N
- 104182-98-1
- 2-(2,3,4,5,6-pentadeuteriophenyl)acetic acid
- SCHEMBL1332689
- Phenyl-d5-acetic acid, 98 atom % D
- Phenyl-d5-acetyl chloride, 98 atom % D, 98% (CP)
-
- Inchi： 1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/i1D,2D,3D,4D,5D
- InChI Key： WLJVXDMOQOGPHL-RALIUCGRSA-N
- SMILES： OC(CC1C([2H])=C([2H])C([2H])=C([2H])C=1[2H])=O
Computed Properties
- Exact Mass: 141.08400
- Monoisotopic Mass: 141.084
- Isotope Atom Count: 5
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 2
- Complexity: 114
- 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: 1.4
- Topological Polar Surface Area: 37.3A^2
Experimental Properties
- Density: 1.2±0.1 g/cm3
- Melting Point: Not available
- Boiling Point: 265.5±0.0 °C at 760 mmHg
- Flash Point: 156.2±13.9 °C
- PSA: 37.30000
- LogP: 1.31370
- Vapor Pressure: 0.0±0.5 mmHg at 25°C
Benzene-d5-acetic acid(9CI) Security Information
- Signal Word：warning
- Hazard Statement： H303+H313+H333
- Warning Statement： P264+P280+P305+P351+P338+P337+P313
- Safety Instruction： H303+H313+H333
- Storage Condition：storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)
Benzene-d5-acetic acid(9CI) Related Literature
-
Verena Thiel,Thorsten Brinkhoff,Jeroen S. Dickschat,Susanne Wickel,J?rg Grunenberg,Irene Wagner-D?bler,Meinhard Simon,Stefan Schulz Org. Biomol. Chem. 2010 8 234
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Huijuan Guo,David Roman,Christine Beemelmanns Nat. Prod. Rep. 2019 36 1137
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