1-Chloro-4-(4-nitrophenoxy)benzene

HCID 15786

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Basic information

CAS: 1836-74-4
Standard SMILES: O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: GDEZSMXXDMVYHT-UHFFFAOYSA-N
Molecular formula: C12H8ClNO3
Average molar mass: 249.65 g/mol
Monoisotopic mass: 249.0192708

Names & identifiers

Preferred name: 1-Chloro-4-(4-nitrophenoxy)benzene
IUPAC: 1-(4-chlorophenoxy)-4-nitrobenzene
English name: 1-(4-Chlorophenoxy)-4-nitrobenzene
Molecular formula: C12H8ClNO3
Molecular weight: 249.65

Names & synonyms

1836-74-41-Chloro-4-(4-nitrophenoxy)benzeneBenzene, 1-chloro-4-(4-nitrophenoxy)-4-Chlorophenyl 4'-nitrophenyl etherEINECS 217-405-5NSC 12989BRN 1914057DTXSID501714514-06-00-01288 (Beilstein Handbook Reference)RefChem:75408DTXCID8093942Benzene, 1-chloro-4-(4-nitrophenoxy)-(9CI)

Show more names

4’-chloro-4-nitrobiphenylether4-(4-Chlorophenoxy)nitrobenzene4-Nitro-4-chloro-diphenyl ether4-Chloro-4'-nitrodiphenyl ether4-CHLORO-4'-NITRODIPHENYL ETHERether,p-chlorophenylp-nitrophenyl4-chlorophenyl4’-nitrophenylether1-Nitro-4-(4-chlorophenoxy)benzene

217-405-5GDEZSMXXDMVYHT-UHFFFAOYSA-N1-(4-Chlorophenoxy)-4-nitrobenzenep-Chlorophenyl p-nitrophenyl ether4'-Chloro-4-nitrobiphenyl etherEther, 4-chlorophenyl 4-nitrophenylETHER, p-CHLOROPHENYL p-NITROPHENYLMFCD00024652

Database identifiers

CAS: 1836-74-4
PubChem CID: 15786
DTXSID: DTXSID50171451
ChEMBL: CHEMBL2270116
UNII: BPJ8C5CK9D
EC Number: 217-405-5
Nikkaji: J75.048D

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 253

Physicochemical properties

Melting point: 76.5 °C · 76.5 °C
Boiling point: 350 · 350.0±17.0 °C(Predicted)
Density: 1.358 · 1.358±0.06 g/cm3(Predicted)
storage temp.: Refrigerator, under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: Pale Beige to Beige
FDA UNII: 8 C5CK9D · BPJ8C5CK9D
NIST Chemistry Reference: 1 · Benzene, 1-chloro-4-(4-nitrophenoxy)-(1836-74-4)
Symbol(GHS): 5 · GHS05,GHS07,GHS09
Signal word: Danger
Hazard statements: 302 · H302-H315-H317-H318-H335-H410
Precautionary statements: 280 · P280-P301+P312+P330-P305+P351+P338+P310

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.