Basic information
- CAS
1008-75-9- Standard SMILES
Cc1cc(-c2ccccc2)on1- InChIKey
FBYQIYSAUFWXQK-UHFFFAOYSA-N- Molecular formula
- C10H9NO
- Average molar mass
- 159.18 g/mol
- Monoisotopic mass
- 159.06841391
Names & identifiers
- Preferred name
- 3-Methyl-5-phenylisoxazole
- IUPAC
- 3-methyl-5-phenyl-1,2-oxazole
- English name
- 3-Methyl-5-phenylisoxazole
- Molecular formula
- C10H9NO
- Molecular weight
- 159.18
Names & synonyms
3-Methyl-5-phenylisoxazoleIsoxazole, 3-methyl-5-phenyl-NSC 80670DTXSID10143518RefChem:94798DTXCID3066009624-378-7FBYQIYSAUFWXQK-UHFFFAOYSA-N1008-75-93-methyl-5-phenyl-1,2-oxazole3-methyl-5-phenyl-isoxazoleMFCD00020810
Show more names
3-methyl-5-phenyloxazole5-Phenyl-3-methylisoxazole3-Methyl-5-phenylisoxazole 95%3-Methyl-5-phenylisoxazole ,97%Isoxazole, 3-methyl-5-phenyl- (6CI,7CI,8CI,9CI)
NSC80670NSC-806703-Methyl-5-phenyl isoxazoleI(3)-Methyl-I+/--phenyl-isoxazolCCG-40373NG-0404SY066676W10687
Database identifiers
- CAS
1008-75-9- PubChem CID
- 136804
- DTXSID
DTXSID10143518- UNII
- VQ5FVL8SL6
- EC Number
- 624-378-7
- Nikkaji
- J112.933C
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 63 · 63-68 °C
- Boiling point
- 262 · 262-264 °C/760 mmHg
- Density
- 1.082 · 1.082±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- -2.38 · -2.38±0.28(Predicted)
- color
- White to Off-White
- InChI
- 1S/C10H9NO/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3
- InChIKey
- FBYQIYSAUFWXQK-UHFFFAOYSA-N
- SMILES
- Cc1cc(on1)-c2ccccc2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses3-Methyl-5-phenylisoxazole can be used for Aminopeptidase A inhibitors.
Upstream & downstream products
Downstream products
Suppliers43 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
上海纳谦化学科技有限公司13598610367 0373-7129549 · [email protected]
Related reactions
180 records
Compound notes
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