Basic information
- CAS
5798-75-4- Standard SMILES
CCOC(=O)c1ccc(Br)cc1- InChIKey
XZIAFENWXIQIKR-UHFFFAOYSA-N- Molecular formula
- C9H9BrO2
- Average molar mass
- 229.07 g/mol
- Monoisotopic mass
- 227.97859
Names & identifiers
- Preferred name
- Ethyl 4-bromobenzoate
- IUPAC
- ethyl 4-bromobenzoate
- English name
- Ethyl 4-bromobenzoate
- Molecular formula
- C9H9BrO2
- Molecular weight
- 229.07
Names & synonyms
Ethyl 4-bromobenzoate4-Bromobenzoic Acid Ethyl EsterETHYL P-BROMOBENZOATEBenzoic acid, 4-bromo-, ethyl esterEthyl-4-bromobenzoate4-Carbethoxyphenyl bromide4-Bromobenzoic acid, ethyl esterUNII-58G35541Q14-(Ethoxycarbonyl)-1-bromobenzeneEINECS 227-347-2NSC 67387NSC-67387
Show more names
RARECHEM AL BI 0075Ethyl 4-bromobenzoate 98%Ethyl 4-Bromobenzoate >Ethyl 4-bromobenzoate 99+%Ethyl 4-bromobenzoate, 98+%4-bromo-benzoicaciethylester4-(Ethoxycarbonyl)phenyl bromide
AI3-1108658G35541Q1DTXSID9064005P-BROMOBENZOIC ACID ETHYL ESTER4-BROMOBENZOIC ACID ETHYL ESTER [MI]RefChem:138756DTXCID5042291227-347-2
Database identifiers
- CAS
5798-75-4- PubChem CID
- 22043
- DTXSID
DTXSID9064005- UNII
- 58G35541Q1
- EC Number
- 227-347-2
- Nikkaji
- J218.059F
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 18 °C · 18 °C
- Boiling point
- 131 °C/14 · 131 °C/14 mmHg (lit.)
- Density
- 1.403 g/mL · 1.403 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.544(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Specific Gravity
- 1.403 · 1.403
- Water Solubility
- Insoluble
- Merck
- 14 · 14,1408
- BRN
- 1867129 · 1867129
- InChI
- 1S/C9H9BrO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
- InChIKey
- XZIAFENWXIQIKR-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccc(Br)cc1
- CAS DataBase Reference
- 5798 · 5798-75-4(CAS DataBase Reference)
- FDA UNII
- 58 G35541Q1 · 58G35541Q1
- NIST Chemistry Reference
- 4 · Benzoic acid, 4-bromo-, ethyl ester(5798-75-4)
- EPA Substance Registry System
- 4 · Benzoic acid, 4-bromo-, ethyl ester (5798-75-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS02
- Signal word
- Danger
- Hazard statements
- 314 · H314-H225
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405
- PPE
- Eyeshields, Gloves
- Hazard Codes
- Xi,N
- Risk Statements
- 36 · 36/37/38-51/53
- Safety Statements
- 24 · 24/25-61
- RIDADR
- 3082 · UN 3082 9 / PGIII
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29163990 · 29163990
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3082 9 / PGIII
- hs_code
- 29163990
- risk_code
- 36/37/38-51/53
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS02
- hazard_code
- Xi,N
- hazard_note
- Irritant
- safety_code
- 24/25-61
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H314-H225
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-bromo-, ethyl ester: INACTIVE
Applications
UsesEthyl 4-bromobenzoate undergoes reduction with potassium diisobutyl-t-butoxyaluminum hydride (PDBBA) at 0°C to yield aldehydes. Reaction of ethyl 4-bromobenzoate and substituted benzyl chloride with zinc dust and a Pd catalyst is reported.
General DescriptionEthyl 4-bromobenzoate is an ester having electron-withdrawing substituent. It undergoes reduction with potassium diisobutyl-t-butoxyaluminum hydride (PDBBA) at 0°C to yield aldehydes. Reaction of ethyl 4-bromobenzoate and substituted benzyl chloride with zinc dust and a Pd catalyst is reported.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
111 records
Compound notes
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