1-(2-Bromoethoxy)-4-nitrobenzene

HCID 235987

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Basic information

CAS: 13288-06-7
Standard SMILES: O=[N+]([O-])c1ccc(OCCBr)cc1
InChIKey: YQWCBDNNEZHPMA-UHFFFAOYSA-N
Molecular formula: C8H8BrNO3
Average molar mass: 246.06 g/mol
Monoisotopic mass: 244.96876

Names & identifiers

Preferred name: 1-(2-Bromoethoxy)-4-nitrobenzene
IUPAC: 1-(2-bromoethoxy)-4-nitrobenzene
English name: 1-(2-Bromoethoxy)-4-nitrobenzene
Molecular formula: C8H8BrNO3
Molecular weight: 246.06

Names & synonyms

1-(2-Bromoethoxy)-4-nitrobenzeneDTXSID90927853RefChem:421618DTXCID501356633679-539-413288-06-72-Bromoethyl 4-nitrophenyl EtherBenzene, 1-(2-bromoethoxy)-4-nitro-2-Bromoethyl-4-nitrophenyl EtherMFCD000313634-(2-bromoethoxy)nitrobenzene4-[2-bromoethoxy]nitrobenzene

Show more names

NSC 37983-Bromo-4-nitrophenetoleb-Bromo-4-nitrophenetoleβ-Bromo-4-nitrophenetole4-Nitrophenoxyethylbromideβ-Bromo-4-nitrophenetole>p-Nitrophenyl b-Bromoethyl Ethep-Nitrophenyl -Bromoethyl Ether

beta-Bromo-4-nitrophenetole2-(4-Nitrophenoxy)ethyl bromideNSC379834-nitrophenoxyethyl bromide2-bromoethoxy-4-nitrobenzeneSCHEMBL3786592-(4-nitrophenoxy)ethlbromidep-Nitrophenyl-ss-bromathylather

Database identifiers

CAS: 13288-06-7
PubChem CID: 235987
DTXSID: DTXSID90927853
EC Number: 679-539-4
Nikkaji: J708.411K

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 62 · 62-65 °C
Boiling point: 170 °C · 170 °C / 0.5mmHg
Density: 1.587 · 1.587±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Dichloromethane (Slightly), DMSO (Slightly), Ethyl Acetat
form: Powder or Crystals
color: Yellow
InChI: InChI=1S/C8H8BrNO3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,5-6H2
InChIKey: YQWCBDNNEZHPMA-UHFFFAOYSA-N
SMILES: C1(OCCBr)=CC=C([N+]([O-])=O)C=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-22
Safety Statements: 37 · 37/39-26
Hazard Note: Irritant
HS Code: 29093090 · 29093090

Safety & regulation

Safety data

hs_code: 29093090
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 37/39-26
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses1-(2-Bromoethoxy)-4-nitrobenzene serves as the starting material for the synthesis of the bispecific receptor C4TB. It can also be converted into 4-(2-bromoethoxy)aniline via nitro reduction [1].