Pent-3-ynyl 2-aminobenzoate
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Basic information
- CAS
739343-20-5- Standard SMILES
CC#CCCOC(=O)c1ccccc1N- InChIKey
ZRYNHXIYTQACOW-UHFFFAOYSA-N- Molecular formula
- C12H13NO2
- Average molar mass
- 203.24 g/mol
- Monoisotopic mass
- 203.09462866
Names & identifiers
- Preferred name
- Pent-3-ynyl 2-aminobenzoate
- IUPAC
- pent-3-ynyl 2-aminobenzoate
- English name
- 3-Pentyn-1-ol,2-aminobenzoate(9CI)
- Molecular formula
- C12H13NO2
- Molecular weight
- 203.24
Names & synonyms
3-Pentyn-1-ol, 1-(2-aminobenzoate)3-Pentyn-1-ol,2-aminobenzoate(9CI)
Database identifiers
- CAS
739343-20-5- PubChem CID
- 14925872
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 274
Physicochemical properties
- Boiling point
- 344.6 · 344.6±22.0 °C(Predicted)
- Density
- 1.135 · 1.135±0.06 g/cm3(Predicted)
- pka
- 2.13 · 2.13±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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