3'-Acetamidoacetophenone

HCID 346202

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 7463-31-2
Standard SMILES: CC(=O)Nc1cccc(C(C)=O)c1
InChIKey: AFZTYHRVDOKRKV-UHFFFAOYSA-N
Molecular formula: C10H11NO2
Average molar mass: 177.2 g/mol
Monoisotopic mass: 177.07897859

Names & identifiers

Preferred name: 3'-Acetamidoacetophenone
IUPAC: N-(3-acetylphenyl)acetamide
English name: 3'-Acetamidoacetophenone
Molecular formula: C10H11NO2
Molecular weight: 177.2

Names & synonyms

3'-AcetamidoacetophenoneDTXSID30323577RefChem:484598DTXCID10274694616-120-77463-31-2N-(3-acetylphenyl)acetamide3-Acetamidoacetophenone3-AcetylacetanilideM-acetylaminoacetophenone3'-AcetylacetanilideACETAMIDE, N-(3-ACETYLPHENYL)-

Show more names

3'-(N-ACETYLAMINO)ACETOPHENONE3AAAPINDIP-009TIMTEC-BB SBB005777n,3-diacetylaniline

MFCD00032278NSC 4043403-ACETAMIDO ACETOPHENONEN-(3-Acetylphenyl)acetamide; 2-Acetamidoacetophenone; NSC 404340;N-(3-acetyl-phenyl)-acetamide3'-[N-acetylamino] acetophenoneNSC404340m-acetamidoacetophenone

Database identifiers

CAS: 7463-31-2
PubChem CID: 346202
DTXSID: DTXSID30323577
EC Number: 616-120-7
Nikkaji: J965.925K

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 213

Experimental & physicochemical properties

LogP1.1

Physicochemical properties

Melting point: 127 · 127-130 °C
Boiling point: 309.12 °C · 309.12°C (rough estimate)
Density: 1.1607 · 1.1607 (rough estimate)
refractive index: 1.5168 · 1.5168 (estimate)
storage temp.: Refrigerator
solubility: Chloroform, Ethyl Acetate, Methanol
pka: 14.72 · 14.72±0.70(Predicted)
form: Solid
color: White
BRN: 2363443 · 2363443
InChI: InChI=1S/C10H11NO2/c1-7(12)9-4-3-5-10(6-9)11-8(2)13/h3-6H,1-2H3,(H,11,13)
InChIKey: AFZTYHRVDOKRKV-UHFFFAOYSA-N
SMILES: C(NC1=CC=CC(C(C)=O)=C1)(=O)C
CAS DataBase Reference: 7463 · 7463-31-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 a-P304+P340-P405-P501a-P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29242990 · 29242990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29242990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-24/25
Hazard statements: H315-H319-H335
Precautionary statements: P280a-P304+P340-P405-P501a-P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313