CAS 5339-26-4 4-Nitrophenethyl bromide (HCID 79266)

Names & identifiers

Preferred name: 4-Nitrophenethyl bromide
IUPAC: 1-(2-bromoethyl)-4-nitrobenzene
English name: 4-Nitrophenethyl bromide
Molecular formula: C8H8BrNO2
Molecular weight: 230.06

Names & synonyms

4-Nitrophenethyl bromide5339-26-4DTXSID902015494-nitrophenyl-ethyl-bromideRefChem:525964DTXCID70124040226-271-71-(2-Bromoethyl)-4-nitrobenzene2-(4-Nitrophenyl)ethyl bromideBenzene, 1-(2-bromoethyl)-4-nitro-4-Nitrophenethylbromidep-Nitrophenethyl bromide

Show more names

NSC 3493-d4NSC 100730-d44-Nitrophenethyl4-Nitrophenethyl bro4-NITROPHENETHYL BIOMIDE4-Nitrophene ethyl bromide

4-nitrophenylethyl bromide4-(2-Bromoethyl)nitrobenzeneMFCD000073861-Bromo-2-(4-nitrophenyl)ethane4-(2-bromoethyl)-1-nitrobenzene.beta.-(p-Nitrophenyl)ethyl bromide2-(4-Nitrophenyl)ethylbromide4-(2-bromoethyl)-nitrobenzene

Database identifiers

CAS: 5339-26-4
PubChem CID: 79266
DTXSID: DTXSID90201549
EC Number: 226-271-7
Nikkaji: J104.764G

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 67 · 67-69 °C (lit.)
Boiling point: 116 °C/0.2mm · 116°C/0.2mm
Density: 1.627 · 1.6270 (rough estimate)
refractive index: 1.612 · 1.6120 (estimate)
Flash point: 116 °C/0.2mm · 116°C/0.2mm
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform(Slightly), Dichloromethane (Slightly), Methanol (Slightly)
form: Adhering Crystals or Crystalline Powder
color: Yellow
Water Solubility: Soluble in water (partly) and methanol.
BRN: 1909321 · 1909321
InChI: InChI=1S/C8H8BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2
InChIKey: NTURQZFFJDCTMZ-UHFFFAOYSA-N
SMILES: C1(CCBr)=CC=C([N+]([O-])=O)C=C1
CAS DataBase Reference: 5339 · 5339-26-4(CAS DataBase Reference)
NIST Chemistry Reference: 1 · 1-Bromo-2-(4-nitrophenyl)ethane(5339-26-4)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H317-H319-H335
Precautionary statements: 280 a-P304+P340-P405-P501a-P261-P280-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P280-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 · 26-36/37-24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29049085 · 29049085
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
hs_code: 29049085
risk_code: 36/37/38-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37-24/25
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: P280a-P304+P340-P405-P501a-P261-P280-P305+P351+P338

Chemistry & industry

Pharmacology

Metabolism/Metabolites4-nitrophenethyl bromide has known human metabolites that include 4-nitrophenethyl-glutathione.

Applications

Uses4-nitrophenethyl bromide is used a s a GST T1-1 substrate for identifying many kinetic parameters (Km, Kcat) for hGST T1-1 variants.

General Description4-nitrophenethyl bromide is an electrophile which accepts a lone pair of electrons from one of the nitrogen atoms in the polyazamacrocycle.