Benzoic acid, 1-(3-pyridyl)ethyl ester

HCID 48943

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Basic information

CAS: 67031-82-7
Standard SMILES: CC(OC(=O)c1ccccc1)c1cccnc1
InChIKey: PLSNYBSMHHRQBN-UHFFFAOYSA-N
Molecular formula: C14H13NO2
Average molar mass: 227.26 g/mol
Monoisotopic mass: 227.09462866

Names & identifiers

Preferred name: Benzoic acid, 1-(3-pyridyl)ethyl ester
IUPAC: 1-pyridin-3-ylethyl benzoate
English name: 1-(3-Pyridyl)ethyl=benzoate
Molecular formula: C14H13NO2
Molecular weight: 227.25852

Names & synonyms

BENZOIC ACID, 1-(3-PYRIDYL)ETHYL ESTER67031-82-7RefChem:1078911beta-Pyridylmethyl carbinyl benzoateBRN 01826121-(Pyridin-3-yl)ethyl benzoate4-21-00-00520 (Beilstein Handbook Reference)DTXSID709859361-(3-Pyridyl)ethyl=benzoate

Database identifiers

CAS: 67031-82-7
PubChem CID: 48943
DTXSID: DTXSID70985936
Nikkaji: J83.512I

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 249

Chemistry & industry

Upstream & downstream products

Downstream products

(S)-1-(3-Pyridyl)ethanol

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Compound notes

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