Benzenepropanenitrile, 4-amino-beta-oxo-

HCID 96920

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Basic information

CAS: 59443-94-6
Standard SMILES: N#CCC(=O)c1ccc(N)cc1
InChIKey: BEWGVKVWWKCFHO-UHFFFAOYSA-N
Molecular formula: C9H8N2O
Average molar mass: 160.17 g/mol
Monoisotopic mass: 160.06366288

Names & identifiers

Preferred name: Benzenepropanenitrile, 4-amino-beta-oxo-
IUPAC: 3-(4-aminophenyl)-3-oxopropanenitrile
English name: 4-Amino-β-oxobenzenepropanenitrile
Molecular formula: C9H8N2O
Molecular weight: 160.17

Names & synonyms

(4-Aminobenzoyl)acetonitrile4-Amino-beta-oxobenzenepropanenitrileBenzenepropanenitrile, 4-amino-beta-oxo-Benzenepropanenitrile, 4-amino-.beta.-oxo-2-(4-Aminobenzoyl)acetonitrile4-aminobenzoylacetonitrileDTXSID0069331NSC 93771Propionitrile, 3-(4-aminophenyl)-3-oxo-RefChem:117693DTXCID3042631Acetonitrile, (p-aminobenzoyl)-(6CI,7CI)

Show more names

4-aminobenzoyl acetonitrile4-Amino-β-oxobenzenepropanenitrileBenzenepropanenitrile, 4-amino-β-oxo-

BEWGVKVWWKCFHO-UHFFFAOYSA-N3-(4-Aminophenyl)-3-oxopropanenitrile59443-94-6(p-Aminobenzoyl)acetonitrileAcetonitrile, (p-aminobenzoyl)-4G522V38YXNSC-93771NSC93771

Database identifiers

CAS: 59443-94-6
PubChem CID: 96920
DTXSID: DTXSID0069331
UNII: 4G522V38YX
Nikkaji: J429.390H

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 66.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 208

Physicochemical properties

Melting point: 157 · 157-158℃
Boiling point: 286.07 °C · 286.07°C (rough estimate)
Density: 1.203 · 1.203
refractive index: 1.557 · 1.5570 (estimate)
storage temp.: 2 · 2-8°C, protect from light
Appearance: Light brown to brown Solid
FDA UNII: 4 G522V38YX · 4G522V38YX
EPA Substance Registry System: 4 · Benzenepropanenitrile, 4-amino-.beta.-oxo- (59443-94-6)
TSCA: TSCA listed