Benzeneacetic acid, 4-bromo-
Completing data — refresh the page later to see the latest
Basic information
- CAS
1878-68-8- Standard SMILES
O=C(O)Cc1ccc(Br)cc1- InChIKey
QOWSWEBLNVACCL-UHFFFAOYSA-N- Molecular formula
- C8H7BrO2
- Average molar mass
- 215.04 g/mol
- Monoisotopic mass
- 213.96294156
Overview
4-Bromophenyl acetate is a monocarboxylic acid.
Names & identifiers
- Preferred name
- Benzeneacetic acid, 4-bromo-
- IUPAC
- 2-(4-bromophenyl)acetic acid
- English name
- 4-Bromophenylacetic acid
- Molecular formula
- C8H7BrO2
- Molecular weight
- 215.04
Names & synonyms
4-Bromophenylacetic acid1878-68-82-(4-Bromophenyl)acetic acid(4-Bromophenyl)acetic acidBenzeneacetic acid, 4-bromo-P-BROMOPHENYLACETIC ACID4-Bromobenzeneacetic acid4-Bromophenyl acetic acid(p-Bromophenyl)acetic acidAcetic acid, (p-bromophenyl)-p-BromphenylessigsaureNSC 14358
Show more names
PARA BROMO PHENYL ACETIC ACID4-bromo-benzeneaceticaci4-Bromobenzeneaceticacid(p-bromophenyl)-aceticaci4BPAAASISCHEM D13369AKOS BBS-00007001
p-Bromphenylessigsaure [German]BRN 0972146Acide p-bromophenylacetiqueAcide p-bromophenylacetique [French]EINECS 217-523-7DTXSID20620323-09-00-02275 (Beilstein Handbook Reference)RefChem:562864
Database identifiers
- CAS
1878-68-8- PubChem CID
- 74654
- DTXSID
DTXSID2062032- ChEBI
CHEBI:1790- UNII
- WA6UT8W6AJ
- EC Number
- 217-523-7
- Nikkaji
- J79.192J
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 139
Experimental & physicochemical properties
LogP2.31
Physicochemical properties
- Melting point
- 114 · 114-117 °C(lit.)
- Boiling point
- 252.95 °C · 252.95°C (rough estimate)
- Density
- 1.5313 · 1.5313 (rough estimate)
- refractive index
- 1.462 · 1.4620 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 5 %, · ethanol: soluble5%, clear, colorless to light yellow
- form
- Crystalline Powder
- pka
- 1 · pK1: 4.188 (25°C)
- color
- Almost white to light yellow-beige
- Water Solubility
- SLIGHTLY SOLUBLE
- BRN
- 972146 · 972146
- InChI
- 1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (83.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
4-Bromophenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (83.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AF6325000
- hs_code
- 29163900
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 37/39-26-26/37/39-24/25
- hazard_class
- IRRITANT
- Storage Class
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetic acid, 4-bromo-: ACTIVE
Applications
Uses4-Bromophenylacetic acid was used as standard in the extraction of nonylphenol polyethoxy carboxylates with 1-4 ethoxy groups from sludge samples.
Preparation methods
Preparation50g of p-bromophenylacetone and 12.8g of sulfur were uniformly mixed with 30mL of morpholine and refluxed for 8 hours. Then, an ethanol solution containing NaOH was added and refluxed for another 6 hours. The reactants were then poured into water to distill off the ethanol. After acidification, cooling, and filtration, 25g of crude product was obtained. The crude product was purified by recrystallization with water to obtain 4-Bromophenylacetic acid.
Upstream & downstream products
Upstream raw materials
Related reactions
297 records
Compound notes
Loading…