Basic information
- CAS
588-96-5- Standard SMILES
CCOc1ccc(Br)cc1- InChIKey
WVUYYXUATWMVIT-UHFFFAOYSA-N- Molecular formula
- C8H9BrO
- Average molar mass
- 201.06 g/mol
- Monoisotopic mass
- 199.98367701
Names & identifiers
- Preferred name
- 4-Bromophenetole
- IUPAC
- 1-bromo-4-ethoxybenzene
- English name
- 4-Bromophenetole
- Molecular formula
- C8H9BrO
- Molecular weight
- 201.06
Names & synonyms
4-Bromophenetolep-Bromophenetole588-96-5Benzene, 1-bromo-4-ethoxy-p-Bromoethoxybenzenep-EthoxybromobenzenePhenetole, p-bromo-p-Ethoxyphenyl bromidep-Bromophenol ethyl etherT0L17BX1WRNSC-8053DTXSID6060426
Show more names
4-BROMO PHENETOLFor broMophenetole4-Bromophenetole>4-ETHOXYBROMOBENZENE
RefChem:1070434DTXCID2042480209-629-71-Bromo-4-ethoxybenzene4-Bromophenyl ethyl ether4-bromoethoxybenzene1-Bromo-4-ethoxy-benzene4-ethoxybromobenzene
Database identifiers
- CAS
588-96-5- PubChem CID
- 68523
- DTXSID
DTXSID6060426- ChEMBL
CHEMBL187292- UNII
- T0L17BX1WR
- EC Number
- 209-629-7
- Nikkaji
- J94.985J
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 87.3
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 4 °C · 4 °C (lit.)
- Boiling point
- 233 °C · 233 °C (lit.)
- Density
- 1.407 g/mL · 1.407 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.551(lit.)
- Flash point
- 218 °F · 218 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Methanol
- form
- Liquid
- Specific Gravity
- 1.436 · 1.436
- color
- Clear colorless to yellow
- Merck
- 14 · 14,1428
- BRN
- 2042066 · 2042066
- InChI
- 1S/C8H9BrO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
- InChIKey
- WVUYYXUATWMVIT-UHFFFAOYSA-N
- SMILES
- CCOc1ccc(Br)cc1
- CAS DataBase Reference
- 588 · 588-96-5(CAS DataBase Reference)
- FDA UNII
- 0 L17BX1WR · T0L17BX1WR
- NIST Chemistry Reference
- 1 · Benzene, 1-bromo-4-ethoxy-(588-96-5)
- EPA Substance Registry System
- 1 · Benzene, 1-bromo-4-ethoxy- (588-96-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- PPE
- Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29093090 · 29093090
- Storage Class
- 10 · 10 - Combustible liquids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 19-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20052
Peroxide Forming Chemical
p-Bromophenetole
D: Other compounds that may form peroxides
no amount of peroxides found in new commerically available containers
Kelly
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29093090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-bromo-4-ethoxy-: ACTIVE
Applications
Uses4-Bromophenetole is a non-irritant used to verify ocular irritability tests.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
77 records
Compound notes
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