Cas no 839718-04-6 (4-Isoxazolecarboxylic acid, 3-[4-(chloromethyl)phenyl]-)
![4-Isoxazolecarboxylic acid, 3-[4-(chloromethyl)phenyl]- structure](https://ossimg.kuujia.com/scimg/840000/839718-04-6x500.png)
839718-04-6 structure
Product Name:4-Isoxazolecarboxylic acid, 3-[4-(chloromethyl)phenyl]-
CAS No:839718-04-6
MF:C11H8ClNO3
MW:237.639122009277
CID:1816684
PubChem ID:68882042
Update Time:2025-04-21
4-Isoxazolecarboxylic acid, 3-[4-(chloromethyl)phenyl]- Chemical and Physical Properties
Names and Identifiers
-
- 4-Isoxazolecarboxylic acid, 3-[4-(chloromethyl)phenyl]-
- UYKDCVDJVFTION-UHFFFAOYSA-N
- 3-(4-chloromethylphenyl)isoxazole-4-carboxylic acid
- 839718-04-6
- SCHEMBL4025736
- 3-[4-(chloromethyl)phenyl]-1,2-oxazole-4-carboxylic acid
- A1-09870
-
- Inchi： 1S/C11H8ClNO3/c12-5-7-1-3-8(4-2-7)10-9(11(14)15)6-16-13-10/h1-4,6H,5H2,(H,14,15)
- InChI Key： UYKDCVDJVFTION-UHFFFAOYSA-N
- SMILES： ClCC1C=CC(=CC=1)C1C(C(=O)O)=CON=1
Computed Properties
- Exact Mass: 237.0192708g/mol
- Monoisotopic Mass: 237.0192708g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 254
- 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: 1.9
- Topological Polar Surface Area: 63.3?2
Experimental Properties
- Density: 1.4±0.1 g/cm3
- Boiling Point: 427.6±40.0 °C at 760 mmHg
- Flash Point: 212.4±27.3 °C
- Vapor Pressure: 0.0±1.1 mmHg at 25°C
4-Isoxazolecarboxylic acid, 3-[4-(chloromethyl)phenyl]- Security Information
- Signal Word：warning
- Hazard Statement： H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
- 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)
4-Isoxazolecarboxylic acid, 3-[4-(chloromethyl)phenyl]- Related Literature
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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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N. Soin,D. Boyer,K. Prashanthi,S. Sharma,A. A. Narasimulu,J. Luo,T. H. Shah,E. Siores,T. Thundat Chem. Commun., 2015,51, 8257-8260
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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