CAS 588-46-5 N-Benzylacetamide (HCID 11500)

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Basic information

CAS: 588-46-5
Standard SMILES: CC(=O)NCc1ccccc1
InChIKey: UZJLYRRDVFWSGA-UHFFFAOYSA-N
Molecular formula: C9H11NO
Average molar mass: 149.19 g/mol
Monoisotopic mass: 149.08406397

Names & identifiers

Preferred name: N-Benzylacetamide
IUPAC: N-benzylacetamide
English name: N-BENZYLACETAMIDE
Molecular formula: C9H11NO
Molecular weight: 149.19

Names & synonyms

N-BENZYLACETAMIDE588-46-5N-AcetylbenzylamineBenzylacetamideAcetamide, N-(phenylmethyl)-Acetamide, N-benzyl-N-Benzyl acetamideN-(Phenylmethyl)acetamideLacosamide EP Impurity GEINECS 209-619-2N-benzyl-acetamideO1QMH7S17P

Show more names

N-Benzylacelamideacetobenzyl amideAcetylbenzylaminen-benzyl-acetamidLacosamide Impurity GN-Benzylacetamide >

MFCD00059204N-Acetyl BenzylamineHMS1767I12NSC-8065AKOS001088461LACOSAMIDE IMPURITY G [EP IMPURITY]B0404D70359

Database identifiers

CAS: 588-46-5
PubChem CID: 11500
DTXSID: DTXSID6052249
ChEMBL: CHEMBL1632555
UNII: O1QMH7S17P
EC Number: 209-619-2
Nikkaji: J38.349J

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 128

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Collision Cross Section135.1 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6052249]

Physicochemical properties

Melting point: 61 °C · 61°C
Boiling point: 157 °C · 157 °C / 2mmHg
Density: 1.0753 · 1.0753 (rough estimate)
refractive index: 1.5279 · 1.5279 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Solid
pka: 16.47 · 16.47±0.46(Predicted)
color: White to Off-White
Major Application: pharmaceutical small molecule

Safety & regulation

Safety data

wgk: WGK 3
rtecs: AB4546300
hs_code: 2924297099
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

UsesN-Benzylacetamide is used in the isolation and structure elucidation of himalomycins A and B as new antracycline antibiotics from a marine streptomyces.