1-(4-Bromo-3-nitrophenyl)ethan-1-one

HCID 87737CAS 18640-58-9

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: YFVOFFKNHQTQQE-UHFFFAOYSA-N
Molecular formula: C8H6BrNO3
Average molar mass: 244.04 g/mol
Monoisotopic mass: 242.95310515

Names & identifiers

Preferred name: 1-(4-Bromo-3-nitrophenyl)ethan-1-one
IUPAC: 1-(4-bromo-3-nitrophenyl)ethanone
English name: 4'-Bromo-3'-nitroacetophenone
Molecular formula: C8H6BrNO3
Molecular weight: 244.04

Names & synonyms

1-(4-Bromo-3-nitrophenyl)ethan-1-oneEINECS 242-469-6NSC 111656DTXSID90171899RefChem:424923DTXCID2094390242-469-61-(4-Bromo-3-nitrophenyl)ethanone18640-58-94'-Bromo-3'-nitroacetophenone4-Bromo-3-nitroacetophenone4-Bromo-3'-nitroacetophenone

Show more names

3-Nitro-4-bromoacetophenoneAcetophenone, 4'-bromo-3'-nitro-4'-Bromo-3'-nitroacetophenone 97%4'-Bromo-3'-nitroacetophenone >

MFCD00016985Ethanone, 1-(4-bromo-3-nitrophenyl)-SCHEMBL4781421-(4-Bromo-3-nitrophenyl)-ethanone1-(4-bromo-3-nitro-phenyl)-ethanone4'-Bromo-3'-nitroacetophenone, 97%AKOS015969252NSC111656

Database identifiers

CAS: 18640-58-9
PubChem CID: 87737
DTXSID: DTXSID90171899
EC Number: 242-469-6
Nikkaji: J150.638B

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 117 · 117-121 °C(lit.)
Boiling point: 275.4 ℃ · 275.4℃
Density: 1.637 · 1.637
refractive index: 1.609 · 1.6090 (estimate)
Flash point: 120.4 ℃ · 120.4℃
storage temp.: Sealed in dry,Room Temperature
form: Amorphous Powder
color: White to slightly yellow
BRN: 2050098 · 2050098
InChI: InChI=1S/C8H6BrNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
InChIKey: YFVOFFKNHQTQQE-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(Br)C([N+]([O-])=O)=C1)C
CAS DataBase Reference: 18640 · 18640-58-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29147000 · 29147000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29147000
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313