CAS 39145-47-6 1-(4-Chlorophenoxy)-2-nitrobenzene (HCID 3016050)

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Basic information

CAS: 39145-47-6
Standard SMILES: O=[N+]([O-])c1ccccc1Oc1ccc(Cl)cc1
InChIKey: KVYVAGCVKWBOBS-UHFFFAOYSA-N
Molecular formula: C12H8ClNO3
Average molar mass: 249.65 g/mol
Monoisotopic mass: 249.0192708

Names & identifiers

Preferred name: 1-(4-Chlorophenoxy)-2-nitrobenzene
IUPAC: 1-(4-chlorophenoxy)-2-nitrobenzene
English name: 1-[(4-Chlorophenyl)oxy]-2-nitrobenzene
Molecular formula: C12H8ClNO3
Molecular weight: 249.65

Names & synonyms

39145-47-61-(4-Chlorophenoxy)-2-nitrobenzeneEINECS 254-316-0RefChem:425196254-316-02-Nitro-4'-chlorodiphenyl ether1-[(4-chlorophenyl)oxy]-2-nitrobenzeneBenzene, 1-(4-chlorophenoxy)-2-nitro-2-(4-Chlorophenoxy)-1-nitrobenzenep-chlorophenyl-o-nitrophenyl ether2-Nitro-4'-chloro-diphenyl ether2-Nitrophenyl 4-chlorophenyl ether

Show more names

2-Nitro-4`chloro–diphenylethe4'-Chloro-2-nitrodiphenyl etherp-chlorophenyl-o-nitrophenylether

1-Nitro-2-(4-chlorophenoxy)benzeneSCHEMBL6418312-Nitro-4`chloro-diphenyletheSCHEMBL8123557SCHEMBL8123617SCHEMBL81236192-Nitro-4'-chlorodiphenyletherCHEMBL2270122

Database identifiers

CAS: 39145-47-6
PubChem CID: 3016050
DTXSID: DTXSID8021694
ChEMBL: CHEMBL2270122
EC Number: 254-316-0
Nikkaji

Properties

Computed structural properties

XLogP: 3.9
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: 261

Physicochemical properties

storage temp.: 2 · Storage temp. 2-8°C
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C12H8ClNO3/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H
InChIKey: KVYVAGCVKWBOBS-UHFFFAOYSA-N
SMILES: C1(OC2=CC=C(Cl)C=C2)=CC=CC=C1[N+]([O-])=O
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 315 · H315-H335-H302-H318-H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
RIDADR: 3077 · UN3077
HazardClass: 9 · 9
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 67 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)

Safety data

ridadr: UN3077
Signal word: Danger
Symbol(GHS): GHS07,GHS05
hazard_class: 9
Hazard statements: H315-H335-H302-H318-H317
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Chemistry & industry

Applications · 1 item

Uses1-(4-Chlorophenoxy)-2-nitrobenzene is used as a reagent in the synthesis of novel benzamide derivatives containing a diphenyl ether moiety which display good antifungal and insecticidal properties. 1-(4-chlorophenoxy)-2-nitrobenzene also displays fungicidal activity against certain phytopathogenic fungi.