CAS 122-28-1 Acetamide, N-(3-nitrophenyl)- (HCID 31206)

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Basic information

CAS: 122-28-1
Standard SMILES: CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: KFTYNYHJHKCRKU-UHFFFAOYSA-N
Molecular formula: C8H8N2O3
Average molar mass: 180.163 g/mol
Monoisotopic mass: 180.05349212

Names & identifiers

Preferred name: Acetamide, N-(3-nitrophenyl)-
IUPAC: N-(3-Nitrophenyl)acetamide
English name: 3'-Nitroacetanilide
Molecular formula: C8H8N2O3
Molecular weight: 180.16

Names & synonyms

N-(3-Nitrophenyl)acetamideM-NITROACETANILIDE3-NITROACETANILIDE3'-Nitroacetanilideacetanilide,3’-nitro-Acetanilide, 3'-nitro-Meta Nitro Acetanilide3'-Nitroacetanilide>3-Nitro-N-acetylanilineN-Acetyl-m-nitroaniline

Database identifiers

CAS: 122-28-1
PubChem CID: 31206
DTXSID: DTXSID5059539
ChEMBL: CHEMBL1568017
UNII: QGH8S22NBP
EC Number: 204-532-6
Nikkaji: J96.165E

Properties

Physicochemical properties

Melting point: 154 · 154-158 °C(lit.)
Boiling point: 312.97 °C · 312.97°C (rough estimate)
Density: 1.34 · 1.340
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: almost transparency in hot Methanol
form: powder to crystal
pka: 14.2 · 14.20±0.70(Predicted)
color: White to Light yellow to Green
Merck: 14 · 14,6580
BRN: 2211961 · 2211961
InChI: 1S/C8H8N2O3/c1-6(11)9-7-3-2-4-8(5-7)10(12)13/h2-5H,1H3,(H,9,11)
InChIKey: KFTYNYHJHKCRKU-UHFFFAOYSA-N
SMILES: CC(=O)Nc1cccc(c1)[N+]([O-])=O
CAS DataBase Reference: 122 · 122-28-1(CAS DataBase Reference)
FDA UNII: 8 S22NBP · QGH8S22NBP
EPA Substance Registry System: Acetamide, N-(3-nitrophenyl)- (122-28-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H317-H319-H335
Precautionary statements: 280 · P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-43
Safety Statements: 26 · 26-36/37
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29242990 · 29242990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29242990
risk_code: 36/37/38-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H317-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Usesm-Nitroacetanilide is a useful building block used in a variety of synthetic applications, such as the preparation of chalcones and N-chloroamines.