3-Phenyl-2,1-benzoxazole-5-carbaldehyde
Basic information
- CAS
94752-06-4- Standard SMILES
O=Cc1ccc2noc(-c3ccccc3)c2c1- InChIKey
HBKIUYNVKNTXMD-UHFFFAOYSA-N- Molecular formula
- C14H9NO2
- Average molar mass
- 223.23 g/mol
- Monoisotopic mass
- 223.06332853
Names & identifiers
- Preferred name
- 3-Phenyl-2,1-benzoxazole-5-carbaldehyde
- IUPAC
- 3-phenyl-2,1-benzoxazole-5-carbaldehyde
- English name
- 3-Phenyl-2,1-benzisoxazole-5-carbaldehyde
- Molecular formula
- C14H9NO2
- Molecular weight
- 223.23
Names & synonyms
3-phenyl-2,1-benzoxazole-5-carbaldehyde94752-06-43-phenylbenzo[c]isoxazole-5-carbaldehyde3-phenyl-2,1-benzisoxazole-5-carbaldehydeMLS000540028MFCD00623237SMR000125486Oprea1_199653cid_738010SCHEMBL4934034CHEMBL15435133-phenylanthranil-5-carbaldehyde
Show more names
2,1-Benzisoxazole-5-carboxaldehyde, 3-phenyl-
BDBM41011HBKIUYNVKNTXMD-UHFFFAOYSA-NHMS2162J21HMS3324C19SBB096495STK751372AKOS0015692393-phenyl-2,1-benzoxazole-5-carboxaldehyde
Database identifiers
- CAS
94752-06-4- PubChem CID
- 738010
- ChEMBL
CHEMBL1543513- EC Number
- 170-942-6
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Melting point
- 158 · 158-160°C
- Boiling point
- 431.8 · 431.8±25.0 °C(Predicted)
- Density
- 1.264 · 1.264±0.06 g/cm3(Predicted)
- pka
- -4.88 · -4.88±0.30(Predicted)
- InChI
- InChI=1S/C14H9NO2/c16-9-10-6-7-13-12(8-10)14(17-15-13)11-4-2-1-3-5-11/h1-9H
- InChIKey
- HBKIUYNVKNTXMD-UHFFFAOYSA-N
- SMILES
- N1=C2C(C=C(C=O)C=C2)=C(C2=CC=CC=C2)O1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Risk Statements
- 43 · 43
- Safety Statements
- 36 · 36/37
- HazardClass
- IRRITANT
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 36/37
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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