5-Benzoxazoleacetic acid, 2-(4-iodophenyl)-alpha-methyl-
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Basic information
- CAS
51234-74-3- Standard SMILES
CC(C(=O)O)c1ccc2oc(-c3ccc(I)cc3)nc2c1- InChIKey
RHILVRBEZGPKBY-UHFFFAOYSA-N- Molecular formula
- C16H12INO3
- Average molar mass
- 393.17 g/mol
- Monoisotopic mass
- 392.98619
Names & identifiers
- Preferred name
- 5-Benzoxazoleacetic acid, 2-(4-iodophenyl)-alpha-methyl-
- IUPAC
- 2-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]propanoic acid
- English name
- 2-(4-Iodophenyl)-α-methyl-5-benzoxazoleacetic acid
- Molecular formula
- C16H12INO3
- Molecular weight
- 393.18
Names & synonyms
BRN 10850812-(4-Iodophenyl)-alpha-methyl-5-benzoxazoleacetic acid51234-74-35-BENZOXAZOLEACETIC ACID, 2-(4-IODOPHENYL)-alpha-METHYL-RefChem:3012672-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]propanoic acidDTXSID209655212-(4-Iodophenyl)-α-methyl-5-benzoxazoleacetic acid5-Benzoxazoleacetic acid, 2-(4-iodophenyl)-α-methyl-
Database identifiers
- CAS
51234-74-3- PubChem CID
- 39958
- DTXSID
DTXSID20965521- Nikkaji
- J67.871F
Properties
Computed structural propertiesFilling in
- XLogP
- 4.1
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 384
Physicochemical properties
- Melting point
- 205 · 205-208 °C
- Boiling point
- 474.9 · 474.9±30.0 °C(Predicted)
- Density
- 1.697 · 1.697±0.06 g/cm3(Predicted)
- pka
- 4.36 · 4.36±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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