5-Benzoxazoleacetic acid, alpha-methyl-2-(4-nitrophenyl)-
Basic information
- CAS
51234-92-5- Standard SMILES
CC(C(=O)O)c1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1- InChIKey
YLUWIWDPTZHXQS-UHFFFAOYSA-N- Molecular formula
- C16H12N2O5
- Average molar mass
- 312.28 g/mol
- Monoisotopic mass
- 312.07462149
Names & identifiers
- Preferred name
- 5-Benzoxazoleacetic acid, alpha-methyl-2-(4-nitrophenyl)-
- IUPAC
- 2-[2-(4-nitrophenyl)-1,3-benzoxazol-5-yl]propanoic acid
- English name
- α-Methyl-2-(4-nitrophenyl)-5-benzoxazoleacetic acid
- Molecular formula
- C16H12N2O5
- Molecular weight
- 312.28
Names & synonyms
BRN 108920051234-92-5alpha-Methyl-2-(4-nitrophenyl)-5-benzoxazoleacetic acid5-BENZOXAZOLEACETIC ACID, alpha-METHYL-2-(4-NITROPHENYL)-RefChem:3012732-[2-(4-nitrophenyl)-1,3-benzoxazol-5-yl]propanoic acidDTXSID40965528α-Methyl-2-(4-nitrophenyl)-5-benzoxazoleacetic acid5-Benzoxazoleacetic acid, α-methyl-2-(4-nitrophenyl)-
Database identifiers
- CAS
51234-92-5- PubChem CID
- 39964
- DTXSID
DTXSID40965528- Nikkaji
- J67.873B
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 458
Physicochemical properties
- Melting point
- 211 · 211-217 °C
- Boiling point
- 497.8 · 497.8±30.0 °C(Predicted)
- Density
- 1.41 · 1.410±0.06 g/cm3(Predicted)
- pka
- 4.33 · 4.33±0.30(Predicted)
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Compound notes
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