(3-(2-Methoxyphenyl)isoxazol-5-yl)methanol
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Basic information
- CAS
345967-78-4- Standard SMILES
COc1ccccc1-c1cc(CO)on1- InChIKey
XYPGDMUIGARFDK-UHFFFAOYSA-N- Molecular formula
- C11H11NO3
- Average molar mass
- 205.21 g/mol
- Monoisotopic mass
- 205.07389321
Names & identifiers
- Preferred name
- (3-(2-Methoxyphenyl)isoxazol-5-yl)methanol
- IUPAC
- [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methanol
- English name
- [3-(2-METHOXY-PHENYL)-ISOXAZOL-5-YL]-METHANOL
- Molecular formula
- C11H11NO3
- Molecular weight
- 205.21
Names & synonyms
345967-78-4(3-(2-Methoxyphenyl)isoxazol-5-yl)methanol[3-(2-Methoxy-phenyl)-isoxazol-5-yl]-methanol[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methanol[3-(2-methoxyphenyl)isoxazol-5-yl]methanolCHEMBL86154SCHEMBL16915404SCHEMBL31532187MFCD06738511AKOS013482828AB27277DB-069038
Show more names
5-Isoxazolemethanol,3-(2-methoxyphenyl)-JR-13500, (3-(2-Methoxyphenyl)isoxazol-5-yl)methanol, 97%
(3-(2-Methoxyphenyl)isoxazol-5-yl)methanol, AldrichCPR
Database identifiers
- CAS
345967-78-4- PubChem CID
- 10822101
- ChEMBL
CHEMBL86154- Nikkaji
- J2.018.374H
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 55.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- Melting point
- 74 · 74-75 °C
- Boiling point
- 354.3 · 354.3±32.0 °C(Predicted)
- Density
- 1.217 · 1.217±0.06 g/cm3(Predicted)
- pka
- 13.32 · 13.32±0.10(Predicted)
- form
- solid
- InChI
- 1S/C11H11NO3/c1-14-11-5-3-2-4-9(11)10-6-8(7-13)15-12-10/h2-6,13H,7H2,1H3
- InChIKey
- XYPGDMUIGARFDK-UHFFFAOYSA-N
- SMILES
- COc1ccccc1-c2cc(CO)on2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
- Storage Class
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
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Compound notes
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